NPASS Compound

Natural Product: NPC201055

Natural Product ID	NPC201055
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Naloxone
IUPAC Name	(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Synonyms	Nalone; Naloxone; Narcan; Narcanti; Suboxone
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL80
PubChem CID	5284596
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000025] Phenanthrenes and derivatives

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 45 49 0 0 0 0 0 0 0 0999 V2000 5.2580 -0.5007 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -0.1215 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 0.8138 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 0.1847 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.0800 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.0244 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.4966 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1254 -0.8870 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0928 0.2542 -0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4775 1.5962 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 1.6715 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 0.6774 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 0.6036 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.5742 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -1.4279 0.9052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1927 -2.4020 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -3.1005 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -2.6093 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -1.3337 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 1.6672 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 2.7228 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 2.7160 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 1.6382 0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -1.9785 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -1.1871 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1346 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.4843 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 0.9965 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 1.7889 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -1.0791 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 0.6588 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -0.6459 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 1.0121 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.0142 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.3312 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 1.9830 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -1.9120 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -3.0449 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -3.3471 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.5850 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -1.6286 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 3.5334 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 3.5596 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 1.7190 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -2.5572 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 13 20 2 0 20 21 1 0 21 22 2 0 20 23 1 0 8 24 1 1 9 4 1 0 22 11 1 0 15 7 1 0 12 7 1 0 19 8 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 9 34 1 6 10 35 1 0 10 36 1 0 15 37 1 1 18 38 1 0 18 39 1 0 19 40 1 0 19 41 1 0 21 42 1 0 22 43 1 0 23 44 1 0 24 45 1 0 M END

Standard InCHIKey	UZHSEJADLWPNLE-GRGSLBFTSA-N
Standard InCHI	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
SMILES	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	327.15	Volume:	327.373 ? Van der Waals volume.
Dense:	0.999	LogP:	1.276 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.512 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.024 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	24.0
TPSA:	70.0 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	2.0	Rings:	5.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.802	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.178	Fsp³:	0.526
MCE-18:	134.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.027	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.132 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.268 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.004	Promiscuous compounds:	0.125

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.675	MDCK Permeability:	-4.619
Pgp-inhibitor:	0.0	Pgp-substrate:	0.196
PAMPA:	0.068 ? 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):	0.0
20% Bioavailability (F20%):	0.178	30% Bioavailability (F30%):	0.903
50% Bioavailability (F50%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	1.0	MRP1:	0.963
Plasma Protein Binding (PPB):	65.571%	Volume Distribution (VD):	0.225
Fu:	33.201% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.992
OATP1B3 inhibitor:	0.908	BCRP inhibitor:	0.03
BSEP inhibitor:	0.001

ADMET: Metabolism

CYP1A2-inhibitor:	1.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.144	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.798	CYP2C9-substrate:	0.043
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.204
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.004
HLM stability:	0.001 ? 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):

20.095

Half-life (T1/2):

3.351

ADMET: Toxicity

hERG Blockers:	0.082	hERG Blockers (10um):	0.385
Human Hepatotoxicity (H-HT):	0.648	Drug-induced Liver Injury (DILI):	0.035
AMES Toxicity:	0.548	Rat Oral Acute Toxicity:	0.691
Maximum Recommended Daily Dose:	0.692	Skin Sensitization:	0.889
Carcinogencity:	0.636	Eye Corrosion:	0.007
Eye Irritation:	0.771	Respiratory Toxicity:	0.78
Drug-induced Neurotoxicity:	0.338	Ototoxicity:	0.474
Hematotoxicity:	0.199	Drug-induced Nephrotoxicity:	0.225
Genotoxicity:	0.789	RPMI-8226 Immunitoxicity:	0.046
A549 Cytotoxicity:	0.073	Hek293 Cytotoxicity:	0.33
BCF:	0.454 ? 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:	3.1 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.803 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.892 ? 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
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1042/BA20020118]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1556/abot.45.2003.3-4.15]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15019787]
NPO40838	Elaeocarpus habbemensis	Species	Elaeocarpaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[17388627]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22029392]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23517479]
NPO41029	Perovskia atriplicifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26035635]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37685099]
NPO41029	Perovskia atriplicifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Latex Exudate	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9498	Papaver somniferum	Species	Papaveraceae	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
Ki	129
IC50	71
Max inhibition	1
Max stimulation	1
EC50	5
AD50	15
Kd	21
Ratio	14
Control	10
Kt	2
ln Kt	1
ln Kp	1
ED50	25
Activity	41
Recovery	2
% recovery	6
Emax	4
Imax	2
pKb	3
Inhibition	17
Fm	1
Potency	4
Reversal	4
Selectivity ratio	4
Selectivity	2
Volume change	1
Rate change	1
Ratio Ki	10
logCL	1
HepSE_bilirubinemia	1
HepSE_cholecystitis	1
HepSE_cholelithiasis	1
HepSE_cirrhosis	1
HepSE_hepatic failure	1
HepSE_hepatic necrosis	1
HepSE_hepatomegaly	1
HepSE_jaundice	2
HepSE_liver fatty	1
HepSE_liver function tests abnormal	1
HepSE_Combined Scores	1
Retention_time	1
AC50	3
HepSE_liver disease	1
Reversal type	1
Concentration	2
AD99	1
Duration	1
Analgesia	2
Binding activity	1
Clearance	3
Writhing number	1
Reduction	2
MPE	3
HepSE_elevated liver function tests	1
HepSE_hepatitis	1
ALT	4
ALB	4
ALP	4
AST	4
BUN	4
CO2	4
CHLORIDE	4
CHOL	4
CK	4
CREAT	4
GLUC	4
LDH	4
LIPASE	4
PHOS	4
POTASSIUM	4
SODIUM	4
BILI	4
PROT	4
URATE	4
BASO	4
EOS	4
LYM	4
MONO	4
NEUTSG	4
BASOLE	4
EOSLE	4
RBC	4
HCT	4
HGB	4
WBC	4
LYMLE	4
MCH	4
MCHC	4
MCV	4
MONOLE	4
NEUTLE	4
RBCNUC	4
PLAT	4
Fabs	1

Activity Type	# Activity
Individual protein	245
Cell line	2
Protein family	34
Single protein	6
Organism	237
Others	43
Unchecked	3
Nucleic acid	1
Phenotype	15
Tissue	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.07	nM	PMID[2563773]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	10.7	nM	PMID[12747782]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	3.63	nM	PMID[12747782]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	37.0	nM	PMID[12747782]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	=	49.8	nM	PMID[12747782]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Max inhibition	=	98.0	%	PMID[12747782]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Max stimulation	=	30.0	%	PMID[12747782]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	EC50	=	6.6	nM	PMID[12747782]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	2.0	nM	PMID[11585443]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	=	1.5	nM	PMID[11585443]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	151.0	nM	PMID[11585443]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Ki	=	3.7	nM	PMID[8057274]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	66.0	nM	PMID[8057274]
NPT1168	Individual protein	Mu opioid receptor	Mus musculus	AD50	=	0.08	mg kg-1	PMID[8410999]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Kd	=	0.4	nM	PMID[3007760]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Kd	=	5.0	nM	PMID[3007760]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Ki	=	1.1	nM	PMID[7932535]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	12.0	nM	PMID[7932535]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	19.0	nM	PMID[7932535]
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	Ki	>	100000.0	nM	PMID[7932535]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	3.2	nM	PMID[11495592]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Ki	=	0.68	nM	PMID[17420073]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Ki	=	6.3	nM	PMID[8410999]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	IC50	=	8.9	nM	PMID[1320121]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	IC50	=	50.0	nM	PMID[1320121]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	62.0	nM	PMID[1320121]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.4	nM	PMID[10741545]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	41.0	nM	PMID[10741545]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	1.2	nM	PMID[19027293]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Kt	=	260000000.0	n.a.	PMID[2999404]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	ln Kt	=	19.4	n.a.	PMID[2999404]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	ln Kp	=	20.7	n.a.	PMID[2999404]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	3.7	nM	PMID[18313920]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	9.2	nM	PMID[18313920]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	33.0	nM	PMID[18313920]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	7.3	nM	PMID[18313920]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Kd	=	3.0	nM	PMID[10782696]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Kd	=	1.862	nM	PMID[11133082]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Activity	=	62.0	n.a.	PMID[7515442]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Activity	=	51.0	n.a.	PMID[7515442]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Kd	=	3.162	nM	PMID[8057274]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Kd	=	19.95	nM	PMID[8057274]
NPT1167	Individual protein	Delta opioid receptor	Mus musculus	Kd	=	50.12	nM	PMID[8057274]
NPT3056	Individual protein	Dopamine D3 receptor	Rattus norvegicus	Ki	>	20000.0	nM	PMID[8098771]
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	IC50	>	100000.0	nM	PMID[1469697]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	KT	=	19.4	n.a.	PMID[2831361]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Control	=	111.0	%	PMID[2167979]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Control	=	105.0	%	PMID[2167979]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	% recovery	=	0.0	n.a.	PMID[1320121]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	% recovery	=	100.0	n.a.	PMID[1320121]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	% recovery	=	0.0	n.a.	PMID[1320121]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	% recovery	=	100.0	n.a.	PMID[1320121]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Kd	=	0.2188	nM	PMID[18207400]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Activity	=	0.1	%	PMID[18207400]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.79	nM	PMID[17407276]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	1.1	nM	PMID[17407276]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	76.0	nM	PMID[17407276]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Emax	=	25.0	%	PMID[17407276]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	EC50	=	10.0	nM	PMID[17407276]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Imax	=	55.0	%	PMID[17407276]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	=	320.0	nM	PMID[17407276]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Emax	=	13.0	%	PMID[17407276]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Imax	=	92.0	%	PMID[17407276]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	23.0	nM	PMID[17407276]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	138.0	nM	PMID[16989522]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	3.17	nM	PMID[17420073]
NPT1168	Individual protein	Mu opioid receptor	Mus musculus	Kd	=	10.23	nM	PMID[17962026]
NPT1167	Individual protein	Delta opioid receptor	Mus musculus	Kd	=	44.67	nM	PMID[17962026]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.66	nM	PMID[19027293]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	120.0	nM	PMID[19027293]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	1.6	nM	PMID[8496700]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	42.6	nM	PMID[8496700]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Activity	=	90.0	%	PMID[8496700]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Activity	=	80.0	%	PMID[8496700]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Activity	=	50.0	%	PMID[19836950]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	Ki	>	50000.0	nM	PMID[19836950]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[19836950]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	3.0	nM	PMID[20055417]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.98	nM	PMID[20055417]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	51.0	nM	PMID[20055417]
NPT1067	Individual protein	Sigma opioid receptor	Rattus norvegicus	Ki	>	10000.0	nM	PMID[20055417]
NPT1167	Individual protein	Delta opioid receptor	Mus musculus	Activity	=	101.0	%	PMID[19646882]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Activity	=	103.3	%	PMID[19646882]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	14.7	nM	PMID[20441176]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	7.3	nM	PMID[25062506]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	38.0	nM	PMID[21482470]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	0.25	nM	PMID[21482470]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.23	nM	PMID[21482470]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	pKb	=	7.32	n.a.	PMID[19527931]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	pKb	=	9.09	n.a.	PMID[19527931]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	4.467	nM	PMID[19527931]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	21.38	nM	PMID[19527931]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.5623	nM	PMID[19527931]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	pKb	=	7.14	n.a.	PMID[19527931]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	4.23	nM	PMID[21621410]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	2.27	nM	PMID[21621410]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	0.57	nM	PMID[21621410]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Activity	=	106.4	%	PMID[26035635]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Activity	=	101.6	%	PMID[26035635]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Activity	=	97.0	%	PMID[26035635]
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	IC50	=	2000.0	nM	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	1461.0	nM	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	515.0	nM	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	=	75.0	nM	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	30.0	nM	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	20.0	nM	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	8.063	nM	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Inhibition	=	100.1	%	PMID[23659286]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Inhibition	=	105.6	%	PMID[23659286]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Inhibition	=	103.4	%	PMID[23659286]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	1.87	nM	PMID[24171469]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Ki	=	2.0	nM	PMID[25087049]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	15.0	nM	PMID[25062506]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	2.3	nM	DOI[10.1039/C5MD00414D]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	103.0	nM	DOI[10.1039/C5MD00414D]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	6.9	nM	PMID[26411794]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	354.0	nM	PMID[25268943]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	1516.0	nM	PMID[25268943]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	362.0	nM	PMID[25268943]
NPT1463	Individual protein	Cytochrome P450 2J2	Homo sapiens	IC50	>	50000.0	nM	PMID[23033255]
NPT2742	Individual protein	Aldehyde oxidase	Homo sapiens	Fm	=	0.07	n.a.	PMID[22522748]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	30.0	nM	PMID[26035635]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Ki	=	2.1	nM	PMID[26411794]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	1.148	nM	PMID[26632862]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	1.259	nM	PMID[26632862]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	3.1	nM	DOI[10.1039/C5MD00414D]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	15.0	nM	DOI[10.1039/C5MD00414D]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Ki	=	2.3	nM	PMID[30543421]
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Inhibition	=	50.0	%	PMID[28726402]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	45.0	nM	PMID[28726402]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	94.84	nM	PMID[28726402]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Inhibition	=	95.0	%	PMID[29649744]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Inhibition	=	81.0	%	PMID[29649744]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Inhibition	=	93.0	%	PMID[29649744]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Inhibition	=	83.0	%	PMID[29649744]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Inhibition	=	94.0	%	PMID[29649744]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Inhibition	=	92.0	%	PMID[29649744]
NPT1168	Individual protein	Mu opioid receptor	Mus musculus	IC50	=	15.37	nM	PMID[31782922]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Emax	=	99.0	%	PMID[31220675]
NPT1069	Individual protein	Mu opioid receptor	Rattus norvegicus	Emax	=	98.0	%	PMID[31220675]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	78.2	nM	PMID[31834798]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	72.8	nM	PMID[31834798]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	51.0	nM	PMID[31834798]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	51.2	nM	PMID[30996778]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	70.0	nM	PMID[30996778]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	146.0	nM	PMID[30996778]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	43.0	nM	PMID[32435376]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	59.5	nM	PMID[32530286]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	98.1	nM	PMID[32530286]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	=	153.0	nM	PMID[32530286]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	=	140.0	nM	PMID[27797517]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	=	15.85	nM	PMID[32870011]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	=	1.0	nM	PMID[32870011]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	=	15.85	nM	PMID[32870011]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	27.0	nM	PMID[35308026]
NPT1074	Individual protein	Mu opioid receptor	Cavia porcellus	Ki	=	2.3	nM	PMID[35033825]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[37437224]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	722.0	nM	PMID[37437224]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	=	302.0	nM	PMID[34011153]
NPT1075	Individual protein	Kappa opioid receptor	Cavia porcellus	Ki	=	7.3	nM	PMID[35033825]
NPT3601	Individual protein	Kappa opioid receptor	Rattus norvegicus	AD50	=	3.5	mg kg-1	PMID[8410999]
NPT3601	Individual protein	Kappa opioid receptor	Rattus norvegicus	Kd	=	1.0	nM	PMID[3007760]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	IC50	=	43.0	nM	PMID[1320121]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Control	=	0.0	%	PMID[2153826]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Control	=	98.0	%	PMID[2153826]
NPT3601	Individual protein	Kappa opioid receptor	Rattus norvegicus	Kd	=	4.5	nM	PMID[10782696]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Recovery	=	0.0	%	PMID[1652019]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Recovery	=	100.0	%	PMID[1652019]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Control	=	72.0	%	PMID[6248645]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Control	=	89.0	%	PMID[6248645]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	Ratio	=	1.0	n.a.	PMID[2536439]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	% recovery	=	0.0	n.a.	PMID[1320121]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	% recovery	=	100.0	n.a.	PMID[1320121]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	IC50	=	1.6	nM	PMID[16250647]
NPT695	Individual protein	UDP-glucuronosyltransferase 1-8	Homo sapiens	Activity	=	81.0	pm/min/mg	PMID[10836148]
NPT4389	Protein family	Opioid receptors; mu/kappa/delta	Homo sapiens	IC50	=	5.5	nM	PMID[197237]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	135000.0	nM	PMID[20829430]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	=	549000.0	nM	PMID[22961681]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT29005	Single protein	Metastin receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT29770	Single protein	Prolactin-releasing peptide	Homo sapiens	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Kd	=	18.0	nM	PMID[3007760]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Ki	=	32.0	nM	PMID[8410999]
NPT5132	Individual protein	C-C chemokine receptor type 5	Mus musculus	Kd	=	10.5	nM	PMID[17389363]
NPT5132	Individual protein	C-C chemokine receptor type 5	Mus musculus	Kd	=	20.8	nM	PMID[17389363]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Activity	=	23.0	%	PMID[19640720]
NPT697	Individual protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	2908.0	pm/min/mg	PMID[10836148]
NPT697	Individual protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	3462.0	pm/min/mg	PMID[10836148]
NPT697	Individual protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	131.0	pm/min/mg	PMID[10836148]
NPT697	Individual protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	3400.0	pm/min/mg	PMID[10836148]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Ratio	=	1.0	n.a.	PMID[22275465]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Ki	=	2.5	nM	PMID[26411794]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Ki	=	2.4	nM	DOI[10.1039/C6MD00441E]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Ki	=	103.0	nM	PMID[30543421]
NPT5971	Individual protein	Nociceptin receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT3600	Individual protein	Delta opioid receptor	Rattus norvegicus	Ki	=	103.0	nM	PMID[35033825]
NPT28781	Single protein	Cytochrome b-245 heavy chain	Homo sapiens	IC50	=	1960.0	nM	PMID[37650225]
NPT2863	Protein family	Opioid receptor	Mus musculus	IC50	=	500000.0	nM	PMID[2785211]
NPT3603	Individual protein	Kappa opioid receptor	Mus musculus	AD50	=	1.1	mg kg-1	PMID[8410999]
NPT2863	Protein family	Opioid receptor	Mus musculus	Control	=	25.0	%	PMID[6209395]
NPT2863	Protein family	Opioid receptor	Mus musculus	Control	=	105.0	%	PMID[6209395]
NPT2863	Protein family	Opioid receptor	Mus musculus	Control	=	15.0	%	PMID[6209395]
NPT2863	Protein family	Opioid receptor	Mus musculus	Control	=	108.0	%	PMID[6209395]
NPT3603	Individual protein	Kappa opioid receptor	Mus musculus	Kd	=	125.89	nM	PMID[17962026]
NPT901	Individual protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT902	Individual protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	9.526	%	PMID[38318365]
NPT30048	Single protein	Pyroglutamylated RFamide peptide receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-8.071	%	PMID[38318365]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	3.0	n.a.	PMID[3007760]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	3.2	n.a.	PMID[3007760]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	Kd	=	154.0	nM	PMID[3007760]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	Ratio	=	1.1	n.a.	PMID[3007760]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	1.4	nM	PMID[6600791]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	12.0	nM	PMID[6600791]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	150.0	nM	PMID[6276546]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	44.0	nM	PMID[6276546]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	ED50	=	0.11	umol.kg-1	PMID[6796691]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	0.009	nM	PMID[6094809]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	0.004	nM	PMID[6094809]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	Ratio	=	2.57	n.a.	PMID[6094809]
NPT5130	Individual protein	Mu opioid receptor	Bos taurus	Activity	=	70.0	n.a.	PMID[7515442]
NPT5130	Individual protein	Mu opioid receptor	Bos taurus	IC50	=	5.0	nM	PMID[2165166]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	IC50	=	2.0	nM	PMID[2536439]
NPT699	Individual protein	UDP-glucuronosyltransferase 1-10	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT694	Individual protein	UDP-glucuronosyltransferase 1-3	Homo sapiens	Activity	=	14.0	pm/min/mg	PMID[10836148]
NPT704	Individual protein	UDP-glucuronosyltransferase 2B15	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	EC50	=	1.5	nM	PMID[73588]
NPT3590	Protein family	Opioid receptor	Rattus norvegicus	Kd	=	1.0	nM	PMID[206698]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT611	Cell line	Hepatocyte	Homo sapiens	logCL	=	1.29	n.a.	PMID[18768239]
NPT616	Cell line	MDCK	Canis lupus familiaris	Ratio	=	0.7	n.a.	PMID[21051535]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	Selectivity ratio	=	7.0	n.a.	PMID[2157011]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	Selectivity	=	0.06	n.a.	PMID[2828619]
NPT5131	Others	Opioid receptors; delta & kappa	Homo sapiens	Selectivity	=	0.4	n.a.	PMID[2828619]
NPT5131	Others	Opioid receptors; delta & kappa	Homo sapiens	Ratio Ki	=	69.0	n.a.	PMID[17407276]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	Ki	=	8.4	nM	PMID[34008968]
NPT28438	Unchecked	Unchecked	n.a.	Ki	n.a.	n.a.	n.a.	PMID[34008968]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[37437224]
NPT626	Tissue	Liver microsome	Homo sapiens	Ratio	=	28.0	n.a.	PMID[22275465]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	11.13	%	DOI[10.6019/CHEMBL4296182]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	-1.71	%	DOI[10.6019/CHEMBL4296182]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Reversal	=	30.0	%	PMID[2563773]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Reversal	=	100.0	%	PMID[2563773]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Reversal	=	50.0	%	PMID[2563773]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Reversal	=	0.0	%	PMID[2563773]
NPT4390	Others	Opioid receptors; mu & kappa	Homo sapiens	Selectivity ratio	=	12.0	n.a.	PMID[7636870]
NPT4390	Others	Opioid receptors; mu & kappa	Homo sapiens	IC50	=	9.0	nM	PMID[2536439]
NPT4390	Others	Opioid receptors; mu & kappa	Homo sapiens	IC50	=	127.0	nM	PMID[2536439]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Volume change	=	23.0	%	PMID[2536439]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Rate change	=	7.3	%	PMID[2536439]
NPT4390	Others	Opioid receptors; mu & kappa	Homo sapiens	Ratio Ki	=	1.0	n.a.	PMID[17407276]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	1.67	%	DOI[10.6019/CHEMBL4296182]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	6.26	%	DOI[10.6019/CHEMBL4296182]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21131.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio	=	565.0	n.a.	PMID[6276546]
NPT2	Others	Unspecified	n.a.	Potency	=	18.5	n.a.	PMID[6330357]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.91	n.a.	PMID[6325691]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.3	n.a.	PMID[2999404]
NPT2	Others	Unspecified	n.a.	Ki	=	7460000.0	nM	PMID[6319698]
NPT2	Others	Unspecified	n.a.	Ratio	=	3.4	n.a.	PMID[6312042]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.9	n.a.	PMID[6312042]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.1	n.a.	PMID[6312042]
NPT2	Others	Unspecified	n.a.	IC50	=	23.0	nM	PMID[1652019]
NPT2	Others	Unspecified	n.a.	Ratio	=	12.0	n.a.	PMID[2536439]
NPT2	Others	Unspecified	n.a.	Ratio	=	7.0	n.a.	PMID[2536439]
NPT2	Others	Unspecified	n.a.	EC50	=	6.26	nM	PMID[17962026]
NPT2	Others	Unspecified	n.a.	EC50	=	9.1	nM	PMID[17962026]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	25.0	n.a.	PMID[18313920]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	9.0	n.a.	PMID[18313920]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	0.55	n.a.	PMID[19027293]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	100.0	n.a.	PMID[19027293]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	1.8	n.a.	PMID[20055417]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	49.0	n.a.	PMID[20055417]
NPT2	Others	Unspecified	n.a.	Ki	>	10000.0	nM	PMID[20055417]
NPT2	Others	Unspecified	n.a.	Ki	=	30.0	nM	PMID[20575589]
NPT2	Others	Unspecified	n.a.	Ki	=	3.9	nM	PMID[20575589]
NPT2	Others	Unspecified	n.a.	Ki	=	2.6	nM	PMID[20575589]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	1.0	n.a.	PMID[21482470]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	152.0	n.a.	PMID[21482470]
NPT2	Others	Unspecified	n.a.	Ki	=	630000.0	nM	PMID[15781124]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	Ki	=	53.2	nM	PMID[22734622]
NPT20913	Tissue	Whole blood	Homo sapiens	Retention_time	=	2.46	min	DOI[10.1007/s00044-012-9977-1]
NPT2	Others	Unspecified	n.a.	AC50	n.a.	44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	25118.9	nM	PubChem BioAssay data set
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	-13.0	%	DOI[10.6019/CHEMBL4296182]
NPT20632	Organism	Chikungunya virus	Chikungunya virus	Activity	=	121.5	%	PMID[36940609]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[22194678]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Reversal type	=	2.0	n.a.	PMID[2563773]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.04	mg kg-1	PMID[11078198]
NPT32	Organism	Mus musculus	Mus musculus	AD50	=	0.1	n.a.	PMID[11078198]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.08	umol.kg-1	PMID[7205892]
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	100.0	mg.kg-1	PMID[73588]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.02	mg.kg-1	PMID[7932535]
NPT32	Organism	Mus musculus	Mus musculus	Concentration	=	10.05	ng ml-1	PMID[6276546]
NPT32	Organism	Mus musculus	Mus musculus	Concentration	=	0.51	ng ml-1	PMID[6276546]
NPT32	Organism	Mus musculus	Mus musculus	Analgesia	=	54.0	%	PMID[6156240]
NPT32	Organism	Mus musculus	Mus musculus	Kd	=	2.951	nM	PMID[6268787]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.03	n.a.	PMID[3023611]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.06	mg.kg-1	PMID[6389867]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.05	mg.kg-1	PMID[8057274]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	1.5	mg.kg-1	PMID[8057274]
NPT32	Organism	Mus musculus	Mus musculus	AD50	=	0.08	mg kg-1	PMID[8057274]
NPT32	Organism	Mus musculus	Mus musculus	Analgesia	=	32.0	%	PMID[6248645]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.09	mg.kg-1	PMID[6248645]
NPT32	Organism	Mus musculus	Mus musculus	Writhing number	=	31.2	n.a.	PMID[6298420]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.044	mg.kg-1	PMID[2536439]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.9	mg.kg-1	PMID[2536439]
NPT32	Organism	Mus musculus	Mus musculus	Reduction	=	87.0	%	PMID[2536439]
NPT32	Organism	Mus musculus	Mus musculus	Reduction	=	83.0	%	PMID[2536439]
NPT32	Organism	Mus musculus	Mus musculus	AD50	=	2.38	ng	PMID[17142049]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	15.1	s	PMID[17276075]
NPT32	Organism	Mus musculus	Mus musculus	MPE	=	0.34	%	PMID[18207400]
NPT32	Organism	Mus musculus	Mus musculus	MPE	=	0.22	%	PMID[18207400]
NPT32	Organism	Mus musculus	Mus musculus	MPE	=	2.19	%	PMID[18207400]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.03	mg.kg-1	PMID[17389363]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.014	nmol	PMID[17389363]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.045	nmol	PMID[17389363]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.83	umol.kg-1	PMID[17389363]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.03	nmol	PMID[17389363]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.05	mg kg-1	PMID[24144240]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.14	mg.kg-1	PMID[73588]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	60.0	mg.kg-1	PMID[31481]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	103.0	mg.kg-1	PMID[31481]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[36538027]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Clearance	=	32.1	ul min-1	PMID[10602692]
NPT605	Organism	Homo sapiens	Homo sapiens	Clearance	=	16.7	ul min-1	PMID[10602692]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	0.91	%	PMID[20022146]
NPT605	Organism	Homo sapiens	Homo sapiens	Fabs	=	91.0	%	PMID[21051535]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	0.023	mg kg-1	PMID[6276546]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD99	=	0.1	mg kg-1	PMID[6276546]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Duration	=	3.0	hr	PMID[6276546]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	13.0	mg kg-1	PMID[6276546]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Kd	=	10.0	nM	PMID[2158564]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	1.2	mg.kg-1	PMID[8410999]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	6.39	nM	PMID[6330357]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Binding activity	=	2625.0	c.p.m.	PMID[6156240]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ki	>	6000.0	nM	PMID[1825848]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	46.0	nM	PMID[6325691]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	42.0	nM	PMID[6325691]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.11	umol.kg-1	PMID[7192744]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ki	>	10000.0	nM	PMID[8093734]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Clearance	=	54.6	ul min-1	PMID[10602692]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[22194678]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	>	100.0	mg.kg-1	PMID[73588]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.051	mg.kg-1	PMID[73588]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	0.008	mg kg-1	PMID[31481]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	0.004	mg kg-1	PMID[41949]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	52.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	368.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	96.0	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	=	26670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	706.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	678.67	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	=	1783.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	116.67	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	=	126.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.32	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.23	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	=	59000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.3	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	=	394.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14212.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	229.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1597.67	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	=	2.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5290000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.37	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	124300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16430.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	86.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.5	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	372300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.13	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	10.0	%	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	=	1087330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	45.67	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	=	363.0	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	=	156.7	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	=	106.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	636.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	400.33	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	=	1776.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	358.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.28	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.83	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	62000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	22.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	66.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	9301.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	105.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1026.33	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	=	5740000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.87	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	135300.0	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	=	88.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.57	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	377300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.5	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	=	9.67	%	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	=	1255330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	46.67	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	=	304.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	92.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	110.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	460.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	383.33	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	=	1040.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	123.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	7.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	143.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.64	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	148.07	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	=	63000.0	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	=	219.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13357.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	239.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1117.33	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	=	5830000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.57	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	141300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14930.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.23	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	386700.0	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	=	1.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1424000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	49.67	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	=	305.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	80.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	136.7	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	CHLORIDE	=	105.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	523.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	250.33	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	=	1726.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	79.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.0	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	=	6.34	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.67	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	PROT	=	60300.0	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	=	118.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15030.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	170.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1746.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5720000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.6	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17070.0	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	=	23.53	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	377700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.37	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	10.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1344670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	Liver	CL	=	19.5	mL.min-1.kg-1	PMID[18768239]
Cavia porcellus	Ileum	Ke	=	1.22	nM	PMID[7205890]
Homo sapiens	Plasma	Fu	=	0.57	n.a.	PMID[22275465]
Homo sapiens	Liver	Fu	=	1.0	n.a.	PMID[22275465]
Homo sapiens	Liver	Fu	=	0.96	n.a.	PMID[22275465]
Homo sapiens	Liver	CL	=	10.0	mL.min-1.g-1	PMID[22275465]
Homo sapiens	Liver	CL	=	55.6	mL.min-1.g-1	PMID[22275465]
Homo sapiens	Liver	Drug metabolism	=	0.65	ml/min.kg	PMID[22275465]
Homo sapiens	Liver	Drug metabolism	=	0.89	ml/min.kg	PMID[22275465]
Homo sapiens	Liver	CL	=	14.1	mL.min-1.kg-1	PMID[22275465]
Homo sapiens	Liver	CL	=	19.3	mL.min-1.kg-1	PMID[22275465]
Homo sapiens	Intestine	Fu	=	1.0	n.a.	PMID[22275465]
Homo sapiens	n.a.	Fu	=	0.54	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 NPC201055 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	13829
0.1-0.2	34646
0.2-0.3	1361
0.3-0.4	12
0.4-0.5	4
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC254045
1.0	High Similarity	NPC64576
1.0	High Similarity	NPC151470
0.8358	Intermediate Similarity	NPC611959
0.5733	Remote Similarity	NPC66909
0.5062	Remote Similarity	NPC243483

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC201055 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3349
0.1-0.2	5630
0.2-0.3	122
0.3-0.4	21
0.4-0.5	6
0.5-0.6	11
0.6-0.7	4
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3452	Phase 4
0.9836	High Similarity	NPD3450	Approved
0.8358	Intermediate Similarity	NPD4004	Phase 4
0.8235	Intermediate Similarity	NPD4002	Approved
0.8154	Intermediate Similarity	NPD2494	Phase 4
0.803	Intermediate Similarity	NPD2493	Approved
0.641	Remote Similarity	NPD7907	Phase 4
0.6316	Remote Similarity	NPD4578	Phase 4
0.6234	Remote Similarity	NPD4577	Approved
0.6024	Remote Similarity	NPD7906	Approved
0.5974	Remote Similarity	NPD4111	Phase 1
0.5897	Remote Similarity	NPD4665	Phase 4
0.5823	Remote Similarity	NPD4663	Approved
0.5733	Remote Similarity	NPD2975	Phase 4
0.5714	Remote Similarity	NPD6997	Phase 2
0.5658	Remote Similarity	NPD2974	Approved
0.5158	Remote Similarity	NPD7048	Phase 4
0.5104	Remote Similarity	NPD7047	Phase 3
0.5062	Remote Similarity	NPD3448	Phase 2
0.5062	Remote Similarity	NPD4040	Phase 1
0.5059	Remote Similarity	NPD2973	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