NPASS Compound

Natural Product: NPC318325

Natural Product ID	NPC318325
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	4-Octylphenol
IUPAC Name	4-octylphenol
Synonyms	4-Octyl-Phenol; 4-Octylphenol
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL195437
PubChem CID	15730
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000134] Phenols [CHEMONTID:0004646] 1-hydroxy-2-unsubstituted benzenoids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 5.3065 0.7496 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 0.7825 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -0.5950 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -0.5739 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -0.0586 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -0.0766 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -1.4447 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -1.3544 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -0.4732 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.8673 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 1.6725 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 1.1532 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -0.1892 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.9868 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 1.9290 2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.0016 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 0.4495 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 1.7638 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 1.2084 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 1.4017 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -1.0489 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -1.2913 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -1.5513 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 0.1370 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 0.9892 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -0.6342 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 0.3951 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 0.5874 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -1.8601 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -2.1432 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -0.9545 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.3766 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 1.2913 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 2.7399 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -0.6008 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -2.0296 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 2.1273 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 12 15 1 0 14 9 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 M END

Standard InCHIKey	NTDQQZYCCIDJRK-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
SMILES	CCCCCCCCc1ccc(cc1)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	206.17	Volume:	243.025 ? Van der Waals volume.
Dense:	0.848	LogP:	5.414 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.928 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.318 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	6.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	1.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.66	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	1.54	Fsp³:	0.571
MCE-18:	5.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.319	Fluc inhibitor:	0.335 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.02 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.993	Promiscuous compounds:	0.218

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.007	MDCK Permeability:	-4.765
Pgp-inhibitor:	0.043	Pgp-substrate:	0.256
PAMPA:	0.054 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.057
20% Bioavailability (F20%):	0.685	30% Bioavailability (F30%):	0.824
50% Bioavailability (F50%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.093	MRP1:	0.657
Plasma Protein Binding (PPB):	99.858%	Volume Distribution (VD):	1.053
Fu:	0.468% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.976
OATP1B3 inhibitor:	0.998	BCRP inhibitor:	0.606
BSEP inhibitor:	0.942

ADMET: Metabolism

CYP1A2-inhibitor:	0.744	CYP1A2-substrate:	0.997
CYP2C19-inhibitor:	0.982	CYP2C19-substrate:	0.002
CYP2C9-inhibitor:	0.997	CYP2C9-substrate:	0.824
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	0.259
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.986
CYP2B6-substrate:	0.034	CYP2C8-inhibitor:	1.0
HLM stability:	0.129 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

6.308

Half-life (T1/2):

0.373

ADMET: Toxicity

hERG Blockers:	0.662	hERG Blockers (10um):	0.889
Human Hepatotoxicity (H-HT):	0.463	Drug-induced Liver Injury (DILI):	0.092
AMES Toxicity:	0.13	Rat Oral Acute Toxicity:	0.202
Maximum Recommended Daily Dose:	0.217	Skin Sensitization:	0.891
Carcinogencity:	0.191	Eye Corrosion:	0.975
Eye Irritation:	0.997	Respiratory Toxicity:	0.825
Drug-induced Neurotoxicity:	0.237	Ototoxicity:	0.213
Hematotoxicity:	0.11	Drug-induced Nephrotoxicity:	0.21
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.045
A549 Cytotoxicity:	0.732	Hek293 Cytotoxicity:	0.619
BCF:	2.427 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	5.25 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.532 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.55 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Nigeria(latitude 80Ã‚Â°N and longitude 4Ã‚Â°E)	2005; 2006	DOI[10.1002/ejlt.201000080]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11240-015-0761-z]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-010-0259-y]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-014-0638-x]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s12010-013-0354-4]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytol.2008.07.007]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Plovdiv, Plovdiv region in South Bulgaria		DOI[10.1051/CTV/20163101031]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1055/S-2006-958077]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1186/s40064-015-0831-z]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1501/Tarimbil_0000001065]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11170689]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11408943]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12105962]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Esuela Tecnica Superior de Ingenieros AgrÃƒÂ³nomos de Albacete	2007	PMID[19256538]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20826702]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23759170]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stalks	n.a.	n.a.	PMID[24521157]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Benedictine Pannonhalma Archabbey, Hungary		PMID[29803478]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31433178]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37446586]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570937]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Potency	75
IC50	23
Ki	14
log(1/ID50)	2
Activity	1
AC50	3
ALT	12
ALB	12
ALP	12
AST	12
BUN	12
CO2	12
CHLORIDE	12
CHOL	12
CK	12
CREAT	12
GLUC	12
LDH	12
LIPASE	12
PHOS	12
POTASSIUM	12
SODIUM	12
BILI	12
PROT	12
URATE	12
BASO	12
EOS	12
LYM	12
MONO	12
NEUTSG	12
BASOLE	12
EOSLE	12
RBC	12
HCT	12
HGB	12
WBC	12
LYMLE	12
MCH	12
MCHC	12
MCV	12
MONOLE	12
NEUTLE	12
RBCNUC	12
PLAT	12

Activity Type	# Activity
Individual protein	61
Cell line	4
Organism	458
Others	51

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	11027.9	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	21822.4	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	54794.3	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	62014.6	nM	PubChem BioAssay data set
NPT162	Individual protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	27700.9	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6150.4	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	48835.5	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	17480.2	nM	PubChem BioAssay data set
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	IC50	=	19054.61	nM	PMID[16134935]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	25929.0	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	11471.0	nM	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	IC50	=	22432.0	nM	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	Ki	=	12593.0	nM	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	IC50	=	6014.0	nM	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	Ki	=	3399.0	nM	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	IC50	=	14288.0	nM	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	=	5358.0	nM	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	IC50	=	12496.0	nM	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	=	5705.0	nM	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	IC50	=	14234.0	nM	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	2068.0	nM	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	IC50	=	61647.0	nM	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	Ki	=	61138.0	nM	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	10319.0	nM	DrugMatrix in vitro pharmacology data
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	=	2862.0	nM	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	IC50	=	8491.0	nM	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	Ki	=	6746.0	nM	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	=	27674.0	nM	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Ki	=	7907.0	nM	DrugMatrix in vitro pharmacology data
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	=	4093.0	nM	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	IC50	=	18013.0	nM	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	=	4338.0	nM	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	IC50	=	12466.0	nM	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	4432.0	nM	DrugMatrix in vitro pharmacology data
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	IC50	=	19004.0	nM	DrugMatrix in vitro pharmacology data
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	=	4028.0	nM	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	IC50	=	30764.0	nM	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	=	22102.0	nM	DrugMatrix in vitro pharmacology data
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	IC50	=	15016.0	nM	DrugMatrix in vitro pharmacology data
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	16219.0	nM	DrugMatrix in vitro pharmacology data
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	=	22054.0	nM	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	IC50	=	6973.0	nM	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	Ki	=	3704.0	nM	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	IC50	=	17430.0	nM	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	Ki	=	5810.0	nM	DrugMatrix in vitro pharmacology data
NPT300	Individual protein	Thromboxane-A synthase	Homo sapiens	IC50	=	66049.0	nM	DrugMatrix in vitro pharmacology data
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	42163.2	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	63095.7	nM	PubChem BioAssay data set
NPT160	Individual protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT161	Individual protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	37207.9	nM	PubChem BioAssay data set
NPT46	Individual protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	18356.4	nM	PubChem BioAssay data set
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	19610.7	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell line	L1210	Mus musculus	log(1/ID50)	=	4.62	n.a.	PMID[16279782]
NPT404	Cell line	CCRF-CEM	Homo sapiens	log(1/ID50)	=	4.66	n.a.	PMID[16279782]
NPT137	Cell line	L1210	Mus musculus	Activity	<	15.0	%	PMID[16279782]
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	9285.0	nM	PubChem BioAssay data set
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19610.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8759.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9747.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21689.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	62014.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1102.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	68982	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3487.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4885.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61503.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	43903	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1544.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	27472.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	34873.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1748	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	49259.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2200.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3108.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24485.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9828.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12271.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21822.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	55270.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24688.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15449	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19449.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12373.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22003.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7742.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48854.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	37578.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	1412.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	19952.6	nM	PubChem BioAssay data set

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	60.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	366.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	104.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	123.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	23170000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	731.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	545.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.6	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1443.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	147.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	108.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.68	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	138.83	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	54200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	6.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	9782.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	114.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	753.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5140000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	32.12	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	131300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	10650.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.83	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	412800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.43	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.17	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	657830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	53.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	342.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	131.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	28170000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	101.5	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	708.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	656.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1713.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	169.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	128.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.54	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	141.2	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	20.2	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	43.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12883.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	166.83	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1290.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5790000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.37	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	141700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14380.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.48	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	389800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.83	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.5	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1267330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	50.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	39000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	340.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	88.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	100.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	94.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	673.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	672.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1306.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	143.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	110.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.18	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	136.97	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	54000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	8.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	58.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	8002.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	124.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	648.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5330000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.07	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	132300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	90.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.83	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	388700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.87	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	876000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	45.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	32000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	276.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	80.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	29670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	780.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	339.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.6	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1613.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	367.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	122.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.42	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	141.23	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	55700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	65.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	9619.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	226.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	589.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5500000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.3	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	138000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	10500.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.17	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	391000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.33	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1190000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	61.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	30700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	305.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	93.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	96.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	753.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	340.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	3.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1176.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	409.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	103.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.55	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.75	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	51000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	6.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	8257.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	28.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	256.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5230000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	32.2	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	127300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8600.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	96.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.37	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	395700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.63	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	3.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1100000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	43.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	31700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	326.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	82.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	140.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	716.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	343.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.9	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1623.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	384.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	129.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.17	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	26.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	224.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13520.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	303.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	3318.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5940000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.27	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17370.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	78.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.97	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.27	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	19.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1864670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	67.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	462.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	29330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	101.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	691.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	292.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1675.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	198.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	117.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.91	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.3	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	13.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11091.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	172.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1186.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5870000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.87	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	140300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	12450.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	88.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.93	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	381000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.73	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.5	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1150330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	58.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	39200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	414.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	89.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	168.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	29170000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	545.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	386.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1841.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	229.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	108.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.97	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.2	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.2	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	64.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12494.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	117.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1340.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5820000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.97	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	141800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14020.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.42	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	384000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.52	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1097830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	74.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	534.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	88.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	670.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	215.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1526.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	181.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	114.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.59	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.4	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	55300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11265.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	137.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1431.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5680000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	12830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	88.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.57	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	383000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.1	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	11.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1181670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	72.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	380.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	88.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	166.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	576.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	355.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1573.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	260.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	11.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	111.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.87	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	58700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	194.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	9540.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	80.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	918.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5980000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	137700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	10730.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.03	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	378700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	60.9	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1062000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	165.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	39300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	493.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	140.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	333.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	97.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1696.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	748.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	5.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1473.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	302.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	125.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.29	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	140.03	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	9.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	10.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	8011.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	200.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	2522.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6310000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	38.63	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	148300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	73.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.5	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	24.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.67	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1294330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	175.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	554.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	104.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	170.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1503.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	369.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	3.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1330.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	179.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.27	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.2	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	3.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	63700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	12.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	7185.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	222.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	759.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	7060000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	42.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	158300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8170.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	85.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	22.53	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	374000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	60.13	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	3.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	11.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1069330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LEL	=	100.0	mg/kg-day	ToxVal
-	Rattus norvegicus	LD50	=	1400.0	mg/kg	ToxVal
-	Rattus norvegicus	LD50	=	1200.0	mg/kg	ToxVal
-	Rattus norvegicus	LD50	=	1100.0	mg/kg	ToxVal

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC318325 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	26442
0.1-0.2	20008
0.2-0.3	2789
0.3-0.4	442
0.4-0.5	103
0.5-0.6	43
0.6-0.7	17
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC123273
0.8571	High Similarity	NPC242240
0.7857	Intermediate Similarity	NPC23167
0.7143	Intermediate Similarity	NPC55561
0.6857	Remote Similarity	NPC474839
0.6857	Remote Similarity	NPC177420
0.6765	Remote Similarity	NPC3358
0.6765	Remote Similarity	NPC306884
0.6765	Remote Similarity	NPC603092
0.6552	Remote Similarity	NPC608485
0.6471	Remote Similarity	NPC25493
0.6364	Remote Similarity	NPC294186
0.6364	Remote Similarity	NPC147310
0.6364	Remote Similarity	NPC137415
0.6364	Remote Similarity	NPC166313
0.6364	Remote Similarity	NPC192032
0.6364	Remote Similarity	NPC24407
0.6364	Remote Similarity	NPC11280
0.6216	Remote Similarity	NPC280347
0.6129	Remote Similarity	NPC210849
0.6	Remote Similarity	NPC475018
0.5946	Remote Similarity	NPC132078
0.5946	Remote Similarity	NPC600556
0.5833	Remote Similarity	NPC76938
0.5833	Remote Similarity	NPC113460
0.5833	Remote Similarity	NPC32714
0.5789	Remote Similarity	NPC261573
0.5758	Remote Similarity	NPC138117
0.5758	Remote Similarity	NPC325292
0.575	Remote Similarity	NPC94139
0.575	Remote Similarity	NPC147284
0.5714	Remote Similarity	NPC196976
0.5714	Remote Similarity	NPC59506
0.5588	Remote Similarity	NPC260000
0.5556	Remote Similarity	NPC488411
0.5556	Remote Similarity	NPC488410
0.5556	Remote Similarity	NPC488409
0.5556	Remote Similarity	NPC599994
0.5526	Remote Similarity	NPC609578
0.5517	Remote Similarity	NPC197783
0.55	Remote Similarity	NPC483454
0.55	Remote Similarity	NPC162314
0.5455	Remote Similarity	NPC246056
0.5405	Remote Similarity	NPC241891
0.5405	Remote Similarity	NPC134829
0.5385	Remote Similarity	NPC146798
0.5385	Remote Similarity	NPC222522
0.5385	Remote Similarity	NPC106396
0.5385	Remote Similarity	NPC94351
0.5385	Remote Similarity	NPC168303
0.5278	Remote Similarity	NPC37802
0.5263	Remote Similarity	NPC603218
0.525	Remote Similarity	NPC196479
0.525	Remote Similarity	NPC486908
0.5217	Remote Similarity	NPC475008
0.5208	Remote Similarity	NPC469927
0.5143	Remote Similarity	NPC610566
0.5128	Remote Similarity	NPC53051
0.5128	Remote Similarity	NPC24404
0.5128	Remote Similarity	NPC313030
0.5122	Remote Similarity	NPC477453
0.5122	Remote Similarity	NPC600793
0.5116	Remote Similarity	NPC226401
0.5116	Remote Similarity	NPC174096

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC318325 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5255
0.1-0.2	3563
0.2-0.3	283
0.3-0.4	39
0.4-0.5	7
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6	Remote Similarity	NPD846	Phase 4
0.5526	Remote Similarity	NPD3719	Phase 4
0.5385	Remote Similarity	NPD3718	Approved

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data