NPASS Compound

Structure

NPC471591 OpenBabel07101719512D 53 57 0 0 1 0 0 0 0 0999 V2000 3.8366 -3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -4.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -3.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -4.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 1.2089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2136 -3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -3.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -2.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -3.6374 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -1.5120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -5.7551 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -5.2829 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 2.4151 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -0.2922 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -2.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -1.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 1.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 2.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -4.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -0.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -2.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 1.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 2.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -3.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 14 2 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 21 2 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 2 0 0 0 0 11 16 1 0 0 0 0 11 26 2 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 35 1 0 0 0 0 19 30 2 0 0 0 0 19 36 1 0 0 0 0 20 31 2 0 0 0 0 20 37 1 0 0 0 0 21 31 1 0 0 0 0 21 38 1 0 0 0 0 22 32 2 0 0 0 0 22 39 1 0 0 0 0 23 32 1 0 0 0 0 23 40 1 0 0 0 0 24 33 1 0 0 0 0 24 43 2 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 27 44 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 41 2 3 0 0 0 33 48 1 0 0 0 0 34 42 2 3 0 0 0 34 49 1 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1107.68
Volume:	750.455
LogP:	6.554
LogD:	2.527
LogS:	-3.999
# Rotatable Bonds:	0
TPSA:	202.53
# H-Bond Aceptor:	13
# H-Bond Donor:	7
# Rings:	8
# Heavy Atoms:	19

MedChem Properties

QED Drug-Likeness Score:	0.067
Synthetic Accessibility Score:	6.545
Fsp3:	0.176
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.005
MDCK Permeability:	1.2926691852044314e-05
Pgp-inhibitor:	1.0
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.984
20% Bioavailability (F20%):	0.134
30% Bioavailability (F30%):	0.368

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004
Plasma Protein Binding (PPB):	105.59165954589844%
Volume Distribution (VD):	0.374
Pgp-substrate:	0.7689821124076843%

ADMET: Metabolism

CYP1A2-inhibitor:	0.229
CYP1A2-substrate:	0.029
CYP2C19-inhibitor:	0.954
CYP2C19-substrate:	0.049
CYP2C9-inhibitor:	0.976
CYP2C9-substrate:	0.619
CYP2D6-inhibitor:	0.675
CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.386
CYP3A4-substrate:	0.288

ADMET: Excretion

Clearance (CL):	-0.689
Half-life (T1/2):	0.121

ADMET: Toxicity

hERG Blockers:	0.185
Human Hepatotoxicity (H-HT):	0.317
Drug-inuced Liver Injury (DILI):	0.586
AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.945
Maximum Recommended Daily Dose:	0.978
Skin Sensitization:	0.909
Carcinogencity:	0.072
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.095

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC471591

Natural Product ID:	NPC471591
*Common Name:**	Bastadin 24
IUPAC Name:	n.a.
Synonyms:	Bastadin 24
Standard InCHIKey:	MHAGECXZXFMEGD-OJYBBUQISA-N
Standard InCHI:	InChI=1S/C34H26Br6N4O9/c35-18-5-15-2-4-42-34(49)27(44-51)28(45)17-12-22(39)32(23(40)13-17)53-26-11-16(8-19(36)30(26)47)9-24(43-50)33(48)41-3-1-14-6-20(37)31(21(38)7-14)52-25(10-15)29(18)46/h5-8,10-13,28,45-47,50-51H,1-4,9H2,(H,41,48)(H,42,49)/b43-24+,44-27+
SMILES:	C1CNC(=O)C(=NO)C(C2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL268840
PubChem CID:	44448206
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0001392] Lignans, neolignans and related compounds

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO6672	Ianthella quadrangulata	Species	Ianthellidae	Eukaryota	n.a.	Australian	n.a.	PMID[18298075]
NPO6672	Ianthella quadrangulata	Species	Ianthellidae	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	NP ID	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	36
Others	72

Activity Type	# Activity
Cell Line	33
NON-MOLECULAR	75

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT550	Cell Line	T-24	Homo sapiens	IC50	=	0.79	ug.mL-1	PMID[509986]
NPT550	Cell Line	T-24	Homo sapiens	IC70	=	2.19	ug ml-1	PMID[509986]
NPT550	Cell Line	T-24	Homo sapiens	IC90	=	6.24	ug.mL-1	PMID[509986]
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	0.38	ug.mL-1	PMID[509986]
NPT395	Cell Line	SF-268	Homo sapiens	IC70	=	0.61	ug ml-1	PMID[509986]
NPT395	Cell Line	SF-268	Homo sapiens	IC90	=	0.96	ug.mL-1	PMID[509986]
NPT393	Cell Line	HCT-116	Homo sapiens	IC70	=	5.71	ug ml-1	PMID[509986]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	3.87	ug.mL-1	PMID[509986]
NPT393	Cell Line	HCT-116	Homo sapiens	IC90	=	8.4	ug.mL-1	PMID[509986]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2.0	ug.mL-1	PMID[509986]
NPT139	Cell Line	HT-29	Homo sapiens	IC70	=	3.85	ug ml-1	PMID[509986]
NPT139	Cell Line	HT-29	Homo sapiens	IC90	=	7.44	ug.mL-1	PMID[509986]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	4.31	ug.mL-1	PMID[509986]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC70	=	6.08	ug ml-1	PMID[509986]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC90	=	8.57	ug.mL-1	PMID[509986]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1.46	ug.mL-1	PMID[509986]
NPT83	Cell Line	MCF7	Homo sapiens	IC70	=	3.37	ug ml-1	PMID[509986]
NPT83	Cell Line	MCF7	Homo sapiens	IC90	=	7.78	ug.mL-1	PMID[509986]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	3.66	ug.mL-1	PMID[509986]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC70	=	5.72	ug ml-1	PMID[509986]
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC90	=	8.94	ug.mL-1	PMID[509986]
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	4.23	ug.mL-1	PMID[509986]
NPT461	Cell Line	PANC-1	Homo sapiens	IC70	=	6.31	ug ml-1	PMID[509986]
NPT461	Cell Line	PANC-1	Homo sapiens	IC90	=	9.41	ug.mL-1	PMID[509986]
NPT1629	Cell Line	CWR22R	Homo sapiens	IC50	=	0.46	ug.mL-1	PMID[509986]
NPT1629	Cell Line	CWR22R	Homo sapiens	IC70	=	0.96	ug ml-1	PMID[509986]
NPT1629	Cell Line	CWR22R	Homo sapiens	IC90	=	5.75	ug.mL-1	PMID[509986]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	0.96	ug.mL-1	PMID[509986]
NPT90	Cell Line	DU-145	Homo sapiens	IC70	=	2.59	ug ml-1	PMID[509986]
NPT90	Cell Line	DU-145	Homo sapiens	IC90	=	7.04	ug.mL-1	PMID[509986]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	2.47	ug.mL-1	PMID[509986]
NPT858	Cell Line	LNCaP	Homo sapiens	IC70	=	4.59	ug ml-1	PMID[509986]
NPT858	Cell Line	LNCaP	Homo sapiens	IC90	=	8.56	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.56	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.9	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.37	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.64	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.6	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.01	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	5.42	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	11.14	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	4.19	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	6.16	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.08	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.51	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.43	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.81	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.68	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.88	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.87	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.22	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.24	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.63	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.7	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.61	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.68	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.37	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	0.63	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	1.67	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.55	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	0.87	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.58	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.59	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	2.02	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	14.92	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.5	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.36	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.54	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.58	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.66	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.46	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.62	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.64	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.17	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.6	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.56	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.99	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.77	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.73	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.07	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3.79	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	5.95	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.35	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.18	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.58	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.64	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.29	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.03	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.11	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3.81	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	5.91	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.16	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.88	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.94	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	8.5	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.42	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.38	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.9	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.08	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	11.33	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	21.1	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.28	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	4.54	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	9.02	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.4	ug.mL-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC70	=	3.3	ug ml-1	PMID[509986]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC90	=	7.74	ug.mL-1	PMID[509986]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC471591 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	425
0.1-0.2	2265
0.2-0.3	11656
0.3-0.4	7887
0.4-0.5	8967
0.5-0.6	9486
0.6-0.7	1939
0.7-0.8	43
0.8-0.85	3
0.85-0.9	3
0.9-0.95	13
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9821	High Similarity	NPC473409
0.9821	High Similarity	NPC141405
0.9821	High Similarity	NPC82741
0.9702	High Similarity	NPC49172
0.9651	High Similarity	NPC469721
0.954	High Similarity	NPC469731
0.9529	High Similarity	NPC475658
0.9529	High Similarity	NPC473892
0.9518	High Similarity	NPC226001
0.9461	High Similarity	NPC473462
0.9461	High Similarity	NPC126128
0.9461	High Similarity	NPC298981
0.9461	High Similarity	NPC110454
0.9461	High Similarity	NPC207819
0.9401	High Similarity	NPC469979
0.9341	High Similarity	NPC225130
0.9294	High Similarity	NPC214188
0.9294	High Similarity	NPC74618
0.9294	High Similarity	NPC301941
0.9176	High Similarity	NPC290534
0.908	High Similarity	NPC144823
0.9012	High Similarity	NPC475396
0.8901	High Similarity	NPC156055
0.8708	High Similarity	NPC470951
0.8636	High Similarity	NPC152205
0.8636	High Similarity	NPC475283
0.8571	High Similarity	NPC475615
0.7853	Intermediate Similarity	NPC50380
0.7853	Intermediate Similarity	NPC179250
0.7836	Intermediate Similarity	NPC471032
0.7836	Intermediate Similarity	NPC470935
0.7791	Intermediate Similarity	NPC258222
0.7738	Intermediate Similarity	NPC474128
0.7722	Intermediate Similarity	NPC90984
0.7614	Intermediate Similarity	NPC156311
0.7572	Intermediate Similarity	NPC115144
0.7572	Intermediate Similarity	NPC277857
0.7571	Intermediate Similarity	NPC107602
0.7543	Intermediate Similarity	NPC475432
0.7485	Intermediate Similarity	NPC222039
0.7485	Intermediate Similarity	NPC100478
0.7457	Intermediate Similarity	NPC5462
0.7401	Intermediate Similarity	NPC127402
0.7386	Intermediate Similarity	NPC109968
0.7374	Intermediate Similarity	NPC473738
0.7353	Intermediate Similarity	NPC312770
0.7353	Intermediate Similarity	NPC160607
0.7353	Intermediate Similarity	NPC14600
0.7353	Intermediate Similarity	NPC204848
0.7353	Intermediate Similarity	NPC41473
0.731	Intermediate Similarity	NPC299583
0.7305	Intermediate Similarity	NPC473724
0.7305	Intermediate Similarity	NPC475735
0.7247	Intermediate Similarity	NPC47672
0.7246	Intermediate Similarity	NPC474091
0.7241	Intermediate Similarity	NPC135349
0.7241	Intermediate Similarity	NPC78530
0.7202	Intermediate Similarity	NPC114102
0.716	Intermediate Similarity	NPC214869
0.7151	Intermediate Similarity	NPC152947
0.7151	Intermediate Similarity	NPC7398
0.7151	Intermediate Similarity	NPC213471
0.7151	Intermediate Similarity	NPC474673
0.7129	Intermediate Similarity	NPC254581
0.7127	Intermediate Similarity	NPC233926
0.711	Intermediate Similarity	NPC296898
0.711	Intermediate Similarity	NPC474390
0.7086	Intermediate Similarity	NPC470372
0.7065	Intermediate Similarity	NPC471337
0.7056	Intermediate Similarity	NPC41122
0.7056	Intermediate Similarity	NPC318805
0.7041	Intermediate Similarity	NPC52029
0.7041	Intermediate Similarity	NPC195749
0.7041	Intermediate Similarity	NPC35961
0.7039	Intermediate Similarity	NPC76412
0.7029	Intermediate Similarity	NPC262189
0.7027	Intermediate Similarity	NPC38980
0.7022	Intermediate Similarity	NPC274960
0.7022	Intermediate Similarity	NPC143120
0.7022	Intermediate Similarity	NPC473909
0.702	Intermediate Similarity	NPC474678
0.702	Intermediate Similarity	NPC471338
0.7011	Intermediate Similarity	NPC123848
0.7	Intermediate Similarity	NPC234318
0.7	Intermediate Similarity	NPC182119
0.6994	Remote Similarity	NPC309667
0.6985	Remote Similarity	NPC85381
0.6985	Remote Similarity	NPC475843
0.6982	Remote Similarity	NPC72529
0.6982	Remote Similarity	NPC155838
0.6978	Remote Similarity	NPC275027
0.6977	Remote Similarity	NPC303993
0.6971	Remote Similarity	NPC260842
0.6966	Remote Similarity	NPC28440
0.6966	Remote Similarity	NPC171932
0.6965	Remote Similarity	NPC50548
0.6954	Remote Similarity	NPC29531
0.6941	Remote Similarity	NPC5851
0.6941	Remote Similarity	NPC86030
0.694	Remote Similarity	NPC56635
0.6936	Remote Similarity	NPC245386
0.6935	Remote Similarity	NPC227953
0.6932	Remote Similarity	NPC22317
0.6932	Remote Similarity	NPC55793
0.6923	Remote Similarity	NPC147821
0.6923	Remote Similarity	NPC292056
0.6923	Remote Similarity	NPC251571
0.6923	Remote Similarity	NPC111247
0.6923	Remote Similarity	NPC163332
0.6923	Remote Similarity	NPC118787
0.6923	Remote Similarity	NPC153990
0.6923	Remote Similarity	NPC183181
0.6923	Remote Similarity	NPC186898
0.6923	Remote Similarity	NPC319625
0.6923	Remote Similarity	NPC41706
0.6919	Remote Similarity	NPC474134
0.6919	Remote Similarity	NPC131128
0.6915	Remote Similarity	NPC144314
0.6914	Remote Similarity	NPC271942
0.6905	Remote Similarity	NPC194519
0.69	Remote Similarity	NPC202866
0.6891	Remote Similarity	NPC32064
0.6889	Remote Similarity	NPC88896
0.6888	Remote Similarity	NPC276120
0.6888	Remote Similarity	NPC259071
0.6888	Remote Similarity	NPC77435
0.6879	Remote Similarity	NPC71888
0.6879	Remote Similarity	NPC120114
0.6875	Remote Similarity	NPC477838
0.6875	Remote Similarity	NPC477837
0.6875	Remote Similarity	NPC22517
0.6868	Remote Similarity	NPC470826
0.6868	Remote Similarity	NPC470098
0.6868	Remote Similarity	NPC475250
0.6868	Remote Similarity	NPC473266
0.6866	Remote Similarity	NPC149962
0.6864	Remote Similarity	NPC178284
0.6864	Remote Similarity	NPC301713
0.6864	Remote Similarity	NPC58607
0.6864	Remote Similarity	NPC17837
0.6864	Remote Similarity	NPC304630
0.6864	Remote Similarity	NPC191037
0.686	Remote Similarity	NPC130595
0.686	Remote Similarity	NPC93882
0.6857	Remote Similarity	NPC77861
0.6845	Remote Similarity	NPC48990
0.6845	Remote Similarity	NPC114901
0.6845	Remote Similarity	NPC293701
0.6839	Remote Similarity	NPC170694
0.6839	Remote Similarity	NPC256307
0.6839	Remote Similarity	NPC66840
0.6837	Remote Similarity	NPC30779
0.6836	Remote Similarity	NPC291101
0.6836	Remote Similarity	NPC266197
0.6833	Remote Similarity	NPC245974
0.6831	Remote Similarity	NPC477612
0.6821	Remote Similarity	NPC6854
0.6821	Remote Similarity	NPC7903
0.6821	Remote Similarity	NPC313737
0.6821	Remote Similarity	NPC16208
0.6821	Remote Similarity	NPC35932
0.6821	Remote Similarity	NPC184447
0.6821	Remote Similarity	NPC285078
0.6821	Remote Similarity	NPC160991
0.6818	Remote Similarity	NPC156356
0.6813	Remote Similarity	NPC226153
0.6813	Remote Similarity	NPC281549
0.6813	Remote Similarity	NPC139699
0.6813	Remote Similarity	NPC304048
0.6813	Remote Similarity	NPC114659
0.6802	Remote Similarity	NPC472338
0.6802	Remote Similarity	NPC8093
0.6802	Remote Similarity	NPC121571
0.68	Remote Similarity	NPC93783
0.6798	Remote Similarity	NPC178054
0.6798	Remote Similarity	NPC89341
0.6798	Remote Similarity	NPC8577
0.6796	Remote Similarity	NPC96576
0.6793	Remote Similarity	NPC321972
0.6793	Remote Similarity	NPC329343
0.6793	Remote Similarity	NPC324517
0.6789	Remote Similarity	NPC250846
0.6789	Remote Similarity	NPC198741
0.6789	Remote Similarity	NPC317272
0.6789	Remote Similarity	NPC42549
0.6789	Remote Similarity	NPC268503
0.6789	Remote Similarity	NPC256012
0.6789	Remote Similarity	NPC240841
0.6786	Remote Similarity	NPC474169
0.6786	Remote Similarity	NPC286119
0.6786	Remote Similarity	NPC473572
0.6784	Remote Similarity	NPC252307
0.6784	Remote Similarity	NPC474178
0.6784	Remote Similarity	NPC245826
0.6782	Remote Similarity	NPC218530
0.678	Remote Similarity	NPC55947
0.6778	Remote Similarity	NPC313414
0.6776	Remote Similarity	NPC321657
0.6776	Remote Similarity	NPC211561
0.6776	Remote Similarity	NPC318373

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471591 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	862
0.2-0.3	1732
0.3-0.4	2886
0.4-0.5	2227
0.5-0.6	1085
0.6-0.7	130
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7015	Intermediate Similarity	NPD8095	Phase 1
0.6983	Remote Similarity	NPD4123	Phase 3
0.6957	Remote Similarity	NPD5772	Approved
0.6957	Remote Similarity	NPD5773	Approved
0.6949	Remote Similarity	NPD6331	Phase 2
0.6949	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4005	Discontinued
0.6885	Remote Similarity	NPD4678	Approved
0.6885	Remote Similarity	NPD4675	Approved
0.6878	Remote Similarity	NPD4010	Discontinued
0.686	Remote Similarity	NPD2674	Phase 3
0.6758	Remote Similarity	NPD52	Approved
0.6758	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD7526	Approved
0.6751	Remote Similarity	NPD8054	Approved
0.6751	Remote Similarity	NPD8053	Approved
0.6723	Remote Similarity	NPD2161	Phase 2
0.6721	Remote Similarity	NPD2122	Discontinued
0.6705	Remote Similarity	NPD3144	Approved
0.6705	Remote Similarity	NPD3145	Approved
0.6704	Remote Similarity	NPD3060	Approved
0.6684	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7153	Discontinued
0.6631	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD4162	Approved
0.6571	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD3027	Phase 3
0.6538	Remote Similarity	NPD5241	Discontinued
0.6534	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD1558	Phase 1
0.6534	Remote Similarity	NPD1613	Approved
0.6519	Remote Similarity	NPD4237	Approved
0.6519	Remote Similarity	NPD4236	Phase 3
0.6508	Remote Similarity	NPD2977	Approved
0.6508	Remote Similarity	NPD2978	Approved
0.65	Remote Similarity	NPD1375	Discontinued
0.6494	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD8070	Approved
0.6489	Remote Similarity	NPD6072	Discontinued
0.6485	Remote Similarity	NPD7906	Approved
0.6462	Remote Similarity	NPD27	Approved
0.6462	Remote Similarity	NPD2489	Approved
0.6447	Remote Similarity	NPD8156	Discontinued
0.6443	Remote Similarity	NPD3051	Approved
0.644	Remote Similarity	NPD7773	Phase 2
0.6436	Remote Similarity	NPD4663	Approved
0.6432	Remote Similarity	NPD4739	Approved
0.6417	Remote Similarity	NPD3687	Approved
0.6417	Remote Similarity	NPD3686	Approved
0.641	Remote Similarity	NPD2970	Approved
0.641	Remote Similarity	NPD2969	Approved
0.6409	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7833	Phase 2
0.6406	Remote Similarity	NPD7831	Phase 2
0.6402	Remote Similarity	NPD3778	Approved
0.6396	Remote Similarity	NPD8251	Approved
0.6396	Remote Similarity	NPD8252	Approved
0.6396	Remote Similarity	NPD8099	Discontinued
0.6395	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD7477	Discontinued
0.6379	Remote Similarity	NPD6584	Phase 3
0.6374	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD4578	Approved
0.6368	Remote Similarity	NPD4577	Approved
0.635	Remote Similarity	NPD7038	Approved
0.635	Remote Similarity	NPD7039	Approved
0.6344	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.634	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD4055	Discovery
0.6318	Remote Similarity	NPD2802	Phase 3
0.631	Remote Similarity	NPD2183	Approved
0.631	Remote Similarity	NPD2184	Approved
0.6307	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6302	Remote Similarity	NPD2563	Approved
0.6302	Remote Similarity	NPD2560	Approved
0.63	Remote Similarity	NPD7007	Discovery
0.6298	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.629	Remote Similarity	NPD7212	Phase 2
0.629	Remote Similarity	NPD7213	Phase 3
0.6287	Remote Similarity	NPD7311	Approved
0.6287	Remote Similarity	NPD7313	Approved
0.6287	Remote Similarity	NPD7312	Approved
0.6287	Remote Similarity	NPD7310	Approved
0.6278	Remote Similarity	NPD3054	Approved
0.6278	Remote Similarity	NPD5314	Approved
0.6278	Remote Similarity	NPD3052	Approved
0.6276	Remote Similarity	NPD6071	Discontinued
0.6276	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD3061	Approved
0.6257	Remote Similarity	NPD3536	Discontinued
0.6257	Remote Similarity	NPD7447	Phase 1
0.6257	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD3059	Approved
0.6257	Remote Similarity	NPD3985	Discontinued
0.6257	Remote Similarity	NPD3062	Approved
0.6256	Remote Similarity	NPD7309	Approved
0.625	Remote Similarity	NPD7046	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5177	Phase 3
0.6244	Remote Similarity	NPD6688	Approved
0.6244	Remote Similarity	NPD6687	Approved
0.6237	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6236	Remote Similarity	NPD5718	Phase 2
0.6207	Remote Similarity	NPD6583	Phase 3
0.6207	Remote Similarity	NPD6582	Phase 2
0.6203	Remote Similarity	NPD1774	Approved
0.6201	Remote Similarity	NPD840	Approved
0.6201	Remote Similarity	NPD839	Approved
0.6198	Remote Similarity	NPD5722	Discontinued
0.6196	Remote Similarity	NPD7037	Approved
0.6188	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD2677	Approved
0.6183	Remote Similarity	NPD2219	Phase 1
0.6171	Remote Similarity	NPD2922	Phase 1
0.6165	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6165	Remote Similarity	NPD6843	Phase 3
0.6165	Remote Similarity	NPD6841	Approved
0.6165	Remote Similarity	NPD6842	Approved
0.6154	Remote Similarity	NPD5604	Discontinued
0.615	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.615	Remote Similarity	NPD7124	Phase 2
0.6149	Remote Similarity	NPD2231	Phase 2
0.6149	Remote Similarity	NPD2235	Phase 2
0.6146	Remote Similarity	NPD4773	Phase 2
0.6146	Remote Similarity	NPD4772	Phase 2
0.6145	Remote Similarity	NPD5110	Phase 2
0.6145	Remote Similarity	NPD5109	Approved
0.6145	Remote Similarity	NPD5111	Phase 2
0.6139	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD6166	Phase 2
0.6131	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD4908	Phase 1
0.6124	Remote Similarity	NPD7125	Discontinued
0.6117	Remote Similarity	NPD4357	Discontinued
0.6117	Remote Similarity	NPD6087	Phase 1
0.6114	Remote Similarity	NPD1669	Approved
0.6111	Remote Similarity	NPD1423	Approved
0.6105	Remote Similarity	NPD6030	Approved
0.6105	Remote Similarity	NPD6031	Approved
0.6103	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD6788	Approved
0.6098	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD3296	Phase 1
0.6091	Remote Similarity	NPD7827	Phase 1
0.6091	Remote Similarity	NPD4666	Phase 3
0.6085	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6085	Remote Similarity	NPD7020	Approved
0.6085	Remote Similarity	NPD7019	Approved
0.608	Remote Similarity	NPD4083	Discontinued
0.6078	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD7549	Discontinued
0.6077	Remote Similarity	NPD2238	Phase 2
0.6077	Remote Similarity	NPD3620	Phase 2
0.6077	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD821	Approved
0.6069	Remote Similarity	NPD9384	Approved
0.6069	Remote Similarity	NPD9381	Approved
0.6066	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD6895	Approved
0.6066	Remote Similarity	NPD6896	Approved
0.6062	Remote Similarity	NPD5090	Approved
0.6062	Remote Similarity	NPD5089	Approved
0.6058	Remote Similarity	NPD2843	Phase 2
0.6058	Remote Similarity	NPD2845	Phase 2
0.6058	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6057	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD3056	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD7266	Discontinued
0.6054	Remote Similarity	NPD3656	Approved
0.6051	Remote Similarity	NPD6063	Approved
0.6047	Remote Similarity	NPD7590	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6041	Remote Similarity	NPD5709	Phase 3
0.6033	Remote Similarity	NPD4108	Discontinued
0.6031	Remote Similarity	NPD4433	Discontinued
0.603	Remote Similarity	NPD7608	Discontinued
0.6029	Remote Similarity	NPD2490	Approved
0.6029	Remote Similarity	NPD2488	Approved
0.6023	Remote Similarity	NPD9622	Approved
0.6022	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.602	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6012	Remote Similarity	NPD228	Approved
0.6011	Remote Similarity	NPD7451	Discontinued
0.6011	Remote Similarity	NPD558	Phase 2
0.6011	Remote Similarity	NPD3692	Discontinued

Bioactivity similarity: Similar Natural Products in NPASS

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