NPASS Compound

Natural Product: NPC314738

Natural Product ID	NPC314738
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Epirubicin
IUPAC Name	(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Synonyms	Ellence; Epirubicin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL417
PubChem CID	41867
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0002106] Anthracyclines

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 68 72 0 0 0 0 0 0 0 0999 V2000 -5.9248 -1.6623 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.8676 -0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5340 -2.8999 -1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4673 -2.5743 -2.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2888 -1.9861 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -0.6642 -0.9898 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0380 -0.6418 -0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -0.2036 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.9968 -0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8713 2.1267 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 3.3867 0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0470 3.3888 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 2.1601 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 0.9558 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.2068 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.2044 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 0.9926 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 1.0675 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 2.1652 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -0.1253 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 -0.0588 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -1.1823 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -2.3845 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -2.4762 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.3334 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -1.3991 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -2.4986 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -3.6898 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -4.8643 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 2.1749 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 3.4006 -0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -1.4532 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 4.5149 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 4.4214 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.7058 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 5.6822 2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 3.7104 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -1.6509 -3.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -4.1567 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 -2.4459 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6345 -1.7395 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 -0.6370 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -2.2822 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 -2.9300 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -3.5082 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -2.6672 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.8194 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 0.0929 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 1.2412 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 1.7937 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 2.2939 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 4.2473 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 3.5511 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 0.9146 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3857 -1.1300 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -3.2676 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -5.7847 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -4.9075 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -4.8122 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 3.8200 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.2008 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 6.6515 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 5.7780 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.5229 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 3.3291 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -1.4678 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -0.8278 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -4.4746 -0.1932 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 24 28 1 0 28 29 1 0 17 30 2 0 30 31 1 0 15 32 1 0 11 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 11 37 1 1 4 38 1 0 3 39 1 0 7 2 1 0 14 9 1 0 26 16 1 0 30 13 1 0 25 20 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 6 4 45 1 6 5 46 1 0 5 47 1 0 6 48 1 6 9 49 1 6 10 50 1 0 10 51 1 0 12 52 1 0 12 53 1 0 21 54 1 0 22 55 1 0 23 56 1 0 29 57 1 0 29 58 1 0 29 59 1 0 31 60 1 0 32 61 1 0 35 62 1 0 35 63 1 0 36 64 1 0 37 65 1 0 38 66 1 0 38 67 1 0 39 68 1 0 M END

Standard InCHIKey	AOJJSUZBOXZQNB-VTZDEGQISA-N
Standard InCHI	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	543.17	Volume:	516.727 ? Van der Waals volume.
Dense:	1.051	LogP:	1.423 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.912 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.275 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	30.0
TPSA:	206.07 ? Topological Polar Surface Area.	H-Bond Acceptor:	12.0
H-Bond Donor:	7.0	Rings:	5.0
Heavy Atoms:	12.0

MedChem Properties

QED Drug-Likeness Score:	0.235	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.486	Fsp³:	0.444
MCE-18:	121.154 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	1
Colloidal aggregators:	0.529	Fluc inhibitor:	0.021 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.301 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.936 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.009	Promiscuous compounds:	0.969

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.694	MDCK Permeability:	-5.327
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? 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):	0.997
20% Bioavailability (F20%):	0.998	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.956
Plasma Protein Binding (PPB):	78.27%	Volume Distribution (VD):	1.452
Fu:	22.024% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.706
OATP1B3 inhibitor:	0.997	BCRP inhibitor:	0.004
BSEP inhibitor:	0.002

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.777
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.032
HLM stability:	0.04 ? 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):

14.179

Half-life (T1/2):

4.026

ADMET: Toxicity

hERG Blockers:	0.186	hERG Blockers (10um):	0.245
Human Hepatotoxicity (H-HT):	0.99	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.988	Rat Oral Acute Toxicity:	0.859
Maximum Recommended Daily Dose:	0.998	Skin Sensitization:	0.995
Carcinogencity:	0.964	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.914
Drug-induced Neurotoxicity:	0.334	Ototoxicity:	0.993
Hematotoxicity:	0.853	Drug-induced Nephrotoxicity:	0.969
Genotoxicity:	0.999	RPMI-8226 Immunitoxicity:	0.817
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.921
BCF:	0.501 ? 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:	3.277 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.974 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.182 ? 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
NPO40540	Lasiodiplodia theobromae ZJ-HQ1	Strain	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27560695]
NPO40642	Streptomyces sp. SCSIO 1666/17C4	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29767975]
NPO40497	Didymella sp. CYSK-4	Strain	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31251621]
NPO40540	Lasiodiplodia theobromae ZJ-HQ1	Strain	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40497	Didymella sp. CYSK-4	Strain	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
IC50	90
Ki	1
Activity	21
deltaA	6
Kb	22
KSV	2
Kq	1
Tm	6
Delta Tm	5
AC50	30
Hepatotoxicity (acute)	1
Hit score	1
Kd	1
Hepatotoxicity (moderate)	2
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (benign tumour)	1
ALT	6
ALB	6
ALP	6
AST	6
BUN	6
CO2	6
CHLORIDE	6
CHOL	6
CK	6
CREAT	6
GLUC	6
LDH	6
LIPASE	6
PHOS	6
POTASSIUM	6
SODIUM	6
BILI	6
PROT	6
URATE	6
BASO	6
EOS	6
LYM	6
MONO	6
NEUTSG	6
BASOLE	6
EOSLE	6
RBC	6
HCT	6
HGB	6
WBC	6
LYMLE	6
MCH	6
MCHC	6
MCV	6
MONOLE	6
NEUTLE	6
RBCNUC	6
PLAT	6

Activity Type	# Activity
Individual protein	35
Cell line	82
Nucleic-acid	54
Organism	231
Unchecked	1
Others	1
Non-molecular	15

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	=	5181.0	nM	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	IC50	=	7935.0	nM	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	Ki	=	1323.0	nM	DrugMatrix in vitro pharmacology data
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	=	8859.1	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	=	8168.1	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	=	25187.2	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	=	16981.7	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	1000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	=	2440.8	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	IC50	=	3.0	nM	PMID[37847948]
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	=	19326.8	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	1000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	=	15566.8	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	47.6	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	deltaA	=	9.0	nm	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	2.3	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	93.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	92.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	deltaA	=	8.0	nm	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	deltaA	=	16.0	nm	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	2.7	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	3.8	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	2.0	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	4.6	10'5/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	KSV	=	4.1	10'5/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kq	=	7.5	10'14/M/s	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	90.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	59.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	18.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	1.9	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	65.0	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	70.0	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	15.0	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	68.1	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	70.4	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	9.3	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	11.6	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	77.5	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	13.2	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Tm	=	90.6	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	26.3	degrees C	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	89.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	60.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	deltaA	=	0.5	nm	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	39.0	%	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	deltaA	=	1.0	nm	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	2.5	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	3.0	10'5/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	KSV	=	1.1	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	8.4	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	53.0	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	3.5	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	7.3	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	1.8	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	0.24	10'4/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	4.6	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	4.0	10'6/M	PMID[31685331]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Kb	=	1.3	10'6/M	PMID[31685331]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30155	Nucleic-acid	DNA	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[26881291]
NPT30155	Nucleic-acid	DNA	Homo sapiens	Activity	=	32.0	%	PMID[26881291]
NPT30155	Nucleic-acid	DNA	Homo sapiens	Activity	=	18.0	%	PMID[26881291]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5224	Individual protein	NS3	Hepatitis C virus	IC50	=	750.0	nM	PMID[15633995]
NPT670	Individual protein	Thrombin	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	200.0	nM	PMID[9548820]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	>	10000.0	nM	PMID[9548820]
NPT2082	Cell line	HT-144	Homo sapiens	Activity	=	91.0	%	PMID[19481462]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	0.56	ug.mL-1	PMID[21545109]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	0.33	ug.mL-1	PMID[21545109]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	0.56	ug.mL-1	PMID[21545109]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.51	ug.mL-1	PMID[21545109]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	0.16	ug.mL-1	PMID[21545109]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	820.0	nM	PMID[22276679]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	460.0	nM	PMID[22276679]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	1650.0	nM	PMID[22276679]
NPT492	Cell line	Caco-2	Homo sapiens	IC50	=	410000.0	nM	PMID[22940450]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	510000.0	nM	PMID[22940450]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	570000.0	nM	PMID[22940450]
NPT1097	Cell line	MKN-45	Homo sapiens	IC50	=	660000.0	nM	PMID[22940450]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	750000.0	nM	PMID[22940450]
NPT81	Cell line	A549	Homo sapiens	IC50	=	880000.0	nM	PMID[22940450]
NPT1872	Cell line	Bcap37	Homo sapiens	IC50	=	890000.0	nM	PMID[22940450]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	=	1230000.0	nM	PMID[22940450]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1250000.0	nM	PMID[22940450]
NPT1668	Cell line	NCI-H157	Homo sapiens	IC50	=	1720000.0	nM	PMID[22940450]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	2230000.0	nM	PMID[22940450]
NPT937	Cell line	NCI-H446	Homo sapiens	IC50	=	2350000.0	nM	PMID[22940450]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	4010000.0	nM	PMID[22940450]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	6740000.0	nM	PMID[22940450]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	9900.0	nM	PMID[23287057]
NPT81	Cell line	A549	Homo sapiens	IC50	=	9600.0	nM	PMID[23287057]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	5700.0	nM	PMID[23287057]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	5600.0	nM	PMID[23287057]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	4600.0	nM	PMID[23287057]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	4300.0	nM	PMID[23287057]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	4200.0	nM	PMID[23287057]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3700.0	nM	PMID[23287057]
NPT81	Cell line	A549	Homo sapiens	Activity	=	0.61	%	PMID[25066952]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	24.3	%	PMID[25066952]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	260.0	nM	PMID[31251621]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	320.0	nM	PMID[28119026]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	370.0	nM	PMID[31251621]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	120.0	nM	PMID[31251621]
NPT2257	Cell line	MCF-10A	Homo sapiens	IC50	=	130.0	nM	PMID[28119026]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	5160.0	nM	PMID[29903662]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	700.0	nM	PMID[29767975]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	20.0	nM	PMID[29767975]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	900.0	nM	PMID[29767975]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	400.0	nM	PMID[29767975]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	100.0	nM	PMID[29767975]
NPT2257	Cell line	MCF-10A	Homo sapiens	IC50	=	100.0	nM	PMID[29767975]
NPT383	Cell line	SNB-19	Homo sapiens	IC50	=	2300.0	nM	PMID[31251621]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	550.0	nM	PMID[33479665]
NPT550	Cell line	T-24	Homo sapiens	IC50	=	1120.0	nM	PMID[31761381]
NPT3140	Cell line	MGC-803	Homo sapiens	IC50	=	1200.0	nM	PMID[31761381]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	2010.0	nM	PMID[31761381]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	2310.0	nM	PMID[31761381]
NPT81	Cell line	A549	Homo sapiens	IC50	=	820.0	nM	PMID[31761381]
NPT3140	Cell line	MGC-803	Homo sapiens	Activity	=	67.2	%	PMID[31761381]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	3360.0	nM	PMID[34852194]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	60.0	nM	PMID[34852194]
NPT1229	Cell line	Huh-7	Homo sapiens	IC50	=	9120.0	nM	PMID[34852194]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1200.0	nM	PMID[34852194]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1320.0	nM	PMID[34852194]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	230.0	nM	PMID[34852194]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	=	500.0	nM	PMID[26881291]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	630.96	nM	PMID[26881291]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	630.0	nM	PMID[26881291]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[26881291]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	<	100000.0	nM	PMID[26881291]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	>	100000.0	nM	PMID[26881291]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	960.0	nM	PMID[34128674]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.0714	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	100000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	Kd	=	24.0	nM	PMID[31931338]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	66.0	%	PMID[19481462]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	64.0	%	PMID[19481462]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	78.6	%	PMID[19481462]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	960.0	nM	PMID[22276679]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3410000.0	nM	PMID[22940450]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	470.0	nM	PMID[27560695]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	710.0	nM	PMID[27560695]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	420.0	nM	PMID[27560695]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1300.0	nM	PMID[27560695]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	630.0	nM	PMID[27560695]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	3.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	6.4	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	2100.0	nM	PMID[31761381]
NPT2	Others	Unspecified	n.a.	IC50	=	1650	nM	PMID[22276679]

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	=	56.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	334.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	85.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	163.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26500000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.17	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	703.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	339.5	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	=	1551.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	382.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	135.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.68	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.87	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	59800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.3	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	=	23.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12448.83	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	259.5	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1635.17	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	=	0.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5350000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.85	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	137200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14370.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	86.5	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.67	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	393800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	65.2	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	11.5	%	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	=	1248670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	45.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	330.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	93.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	180.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25500000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	735.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	434.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1488.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	603.83	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	=	126.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.66	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	139.78	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61000.0	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	=	16.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10653.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	17.17	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	746.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5880000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.68	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	146000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11430.0	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	=	24.85	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	398000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.47	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1219500.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	37.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	440.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	76.33	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	=	25000000.0	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	=	796.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	317.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.5	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	=	433.0	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	=	152.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.47	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	=	56700.0	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	=	28.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	4991.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	38.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	375.67	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	=	4950000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	31.43	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	125000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	5430.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.3	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.57	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	=	7.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1255000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	57.67	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	=	390.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	107.33	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	CHLORIDE	=	100.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	750.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	510.67	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	=	1520.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	825.67	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	=	123.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.89	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.37	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	=	59000.0	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	EOS	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12433.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	229.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	504.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5910000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	37.27	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	143300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13170.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.27	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	385000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.07	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	=	4.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1143330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	33.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	297.33	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	=	130.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	963.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	442.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.2	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1463.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	682.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	140.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.52	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	0.667	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	14.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	4049.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	29.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	387.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.77	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	4470.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	90.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.2	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	398700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.03	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	8.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1204670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	29.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	36700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	172.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	79.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	206.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	28000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	930.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	725.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1513.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	374.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	110.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.39	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	141.7	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	13.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	1316.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	12.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	72.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6070000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	37.4	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	151700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	1400.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.13	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	406000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.83	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	=	5.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	758670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	Fu	=	0.25	n.a.	PMID[18426954]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

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 NPC314738 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	10324
0.1-0.2	37741
0.2-0.3	1751
0.3-0.4	28
0.4-0.5	4
0.5-0.6	1
0.6-0.7	2
0.7-0.8	13
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC261012
0.9865	High Similarity	NPC468994
0.9067	High Similarity	NPC109403
0.8947	High Similarity	NPC487573
0.8205	Intermediate Similarity	NPC603200
0.8125	Intermediate Similarity	NPC601855
0.7403	Intermediate Similarity	NPC611971
0.6932	Remote Similarity	NPC600087
0.6235	Remote Similarity	NPC602774
0.5053	Remote Similarity	NPC603758

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314738 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2816
0.1-0.2	6229
0.2-0.3	73
0.3-0.4	2
0.4-0.5	4
0.5-0.6	4
0.6-0.7	3
0.7-0.8	13
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD6781	Phase 4
1.0	High Similarity	NPD6782	Phase 4
0.9865	High Similarity	NPD6779	Approved
0.9865	High Similarity	NPD6780	Approved
0.9067	High Similarity	NPD6778	Phase 4
0.8947	High Similarity	NPD6777	Approved
0.7816	Intermediate Similarity	NPD6776	Approved
0.7403	Intermediate Similarity	NPD6535	Phase 4
0.7333	Intermediate Similarity	NPD7871	Phase 2
0.7308	Intermediate Similarity	NPD6534	Approved
0.7253	Intermediate Similarity	NPD7696	Phase 3
0.7253	Intermediate Similarity	NPD7697	Phase 3
0.7253	Intermediate Similarity	NPD7698	Approved
0.7253	Intermediate Similarity	NPD7870	Phase 2
0.7234	Intermediate Similarity	NPD7801	Approved
0.7093	Intermediate Similarity	NPD7699	Phase 2
0.7093	Intermediate Similarity	NPD7700	Phase 2
0.7071	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD8059	Phase 3
0.6633	Remote Similarity	NPD7701	Phase 2
0.6484	Remote Similarity	NPD6823	Phase 2
0.6311	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.58	Remote Similarity	NPD7435	Phase 2
0.566	Remote Similarity	NPD7874	Phase 4
0.566	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.5135	Remote Similarity	NPD7879	Clinical (unspecified phase)

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