NPASS Compound

Structure

CID144863 OpenBabel06191715502D 28 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 12 23 1 0 0 0 0 13 21 2 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 6 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	377.2
Volume:	399.79
LogP:	5.346
LogD:	3.843
LogS:	-6.297
# Rotatable Bonds:	3
TPSA:	30.93
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.606
Synthetic Accessibility Score:	2.873
Fsp3:	0.417
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.123
MDCK Permeability:	2.471024708938785e-05
Pgp-inhibitor:	0.988
Pgp-substrate:	0.977
Human Intestinal Absorption (HIA):	0.002
20% Bioavailability (F20%):	0.305
30% Bioavailability (F30%):	0.312

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.919
Plasma Protein Binding (PPB):	82.66683197021484%
Volume Distribution (VD):	1.748
Pgp-substrate:	3.9023373126983643%

ADMET: Metabolism

CYP1A2-inhibitor:	0.539
CYP1A2-substrate:	0.977
CYP2C19-inhibitor:	0.209
CYP2C19-substrate:	0.927
CYP2C9-inhibitor:	0.015
CYP2C9-substrate:	0.789
CYP2D6-inhibitor:	0.976
CYP2D6-substrate:	0.941
CYP3A4-inhibitor:	0.077
CYP3A4-substrate:	0.828

ADMET: Excretion

Clearance (CL):	9.31
Half-life (T1/2):	0.149

ADMET: Toxicity

hERG Blockers:	0.571
Human Hepatotoxicity (H-HT):	0.617
Drug-inuced Liver Injury (DILI):	0.956
AMES Toxicity:	0.855
Rat Oral Acute Toxicity:	0.663
Maximum Recommended Daily Dose:	0.903
Skin Sensitization:	0.953
Carcinogencity:	0.232
Eye Corrosion:	0.003
Eye Irritation:	0.02
Respiratory Toxicity:	0.936

Download Data

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

Natural Product: NPC144863

Natural Product ID:	NPC144863
*Common Name:**	Cryptopleurine
IUPAC Name:	(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
Synonyms:	(-)-Cryptopleurine; Cryptopleurine; R-Cryptopleurine
Standard InCHIKey:	RSHYSOGXGSUUIJ-OAHLLOKOSA-N
Standard InCHI:	InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1
SMILES:	COc1ccc2c(c1)c1cc(c(cc1c1C[C@H]3CCCC[NH+]3Cc21)OC)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL198075
PubChem CID:	92765
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000025] Phenanthrenes and derivatives [CHEMONTID:0001907] Phenanthroquinolizidines

*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
NPO13539	Thuja occidentalis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11000026]
NPO24232	Boehmeria pannosa	Species	Urticaceae	Eukaryota	roots	n.a.	n.a.	PMID[16872154]
NPO9055	Aspergillus novofumigatus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27626956]
NPO13539	Thuja occidentalis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17443	Phleum pratense	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13539	Thuja occidentalis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11350	Lissodendoryx topsenti	Species	Coelosphaeridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14513	Lupinus laxus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17443	Phleum pratense	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13539	Thuja occidentalis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12997	Callicarpa purpurea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24232	Boehmeria pannosa	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9055	Aspergillus novofumigatus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3217	Cryptocarya massoy	Species	Lauraceae	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
EC50	1
GI50	65
IC50	40
Others	15

Activity Type	# Activity
Cell Line	98
CELL-LINE	1
NON-MOLECULAR	7
Organism	10
Others	4
PROTEIN FAMILY	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2326	Cell Line	BT-20	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT4648	Cell Line	MAT-Ly-Lu	Rattus norvegicus	IC50	=	3.0	nM	PMID[507132]
NPT4649	Cell Line	KHOS/NP	Homo sapiens	IC50	=	10.0	nM	PMID[507132]
NPT762	Cell Line	A-431	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT2419	Cell Line	HT-1376	Homo sapiens	IC50	=	4.0	nM	PMID[507132]
NPT2400	Cell Line	PA-1	Homo sapiens	IC50	=	2.0	nM	PMID[507132]
NPT4650	Cell Line	BUD-8	Homo sapiens	IC50	=	6.0	nM	PMID[507132]
NPT4651	Cell Line	Ramos	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT464	Cell Line	Daudi	Homo sapiens	IC50	=	2.0	nM	PMID[507132]
NPT2844	Cell Line	MES-SA	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT2829	Cell Line	MES-SA/DxS	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	3.0	nM	PMID[507132]
NPT81	Cell Line	A549	Homo sapiens	GI50	=	1.38	nM	PMID[507134]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	1.59	nM	PMID[507134]
NPT91	Cell Line	KB	Homo sapiens	GI50	=	1.51	nM	PMID[507134]
NPT180	Cell Line	HCT-8	Homo sapiens	GI50	=	1.09	nM	PMID[507134]
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	=	11.0	nM	PMID[507134]
NPT81	Cell Line	A549	Homo sapiens	GI50	<	1.0	nM	PMID[507135]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	<	1.0	nM	PMID[507135]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	50.0	nM	PMID[507136]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	1.637	nM	PMID[507136]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	23.23	nM	PMID[507136]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	7.345	nM	PMID[507136]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	1.718	nM	PMID[507136]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT574	Cell Line	XF498	Homo sapiens	GI50	n.a.	23.23	nM	PMID[507136]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT168	Cell Line	P388	Mus musculus	GI50	n.a.	5.0	nM	PMID[507136]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	1.607	nM	PMID[507136]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	18.62	nM	PMID[507136]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	1.671	nM	PMID[507136]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT552	Cell Line	P388/ADR	Mus musculus	GI50	n.a.	5.0	nM	PMID[507136]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	16.14	nM	PMID[507136]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	1.69	nM	PMID[507136]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	1.472	nM	PMID[507136]
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT738	Cell Line	SN12K1	Homo sapiens	GI50	n.a.	5.0	nM	PMID[507136]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	1.91	nM	PMID[507137]
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	14.0	nM	PMID[507137]
NPT3377	Cell Line	PC-9		IC50	=	5.5	nM	PMID[507137]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1.9	nM	PMID[507137]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1.51	nM	PMID[507137]
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	1.59	nM	PMID[507137]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1.38	nM	PMID[507137]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1.9	nM	PMID[507139]
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	1.2	nM	PMID[507139]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	0.89	nM	PMID[507140]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	2.55	nM	PMID[507140]
NPT308	Cell Line	CAKI-1	Homo sapiens	IC50	=	0.86	nM	PMID[507140]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1.04	nM	PMID[507140]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.94	nM	PMID[507140]
NPT308	Cell Line	CAKI-1	Homo sapiens	Activity	=	66.5	%	PMID[507140]
NPT308	Cell Line	CAKI-1	Homo sapiens	Activity	=	8.1	%	PMID[507140]
NPT308	Cell Line	CAKI-1	Homo sapiens	Activity	=	24.3	%	PMID[507140]
NPT308	Cell Line	CAKI-1	Homo sapiens	Activity	=	1.1	%	PMID[507140]
NPT21802	PROTEIN FAMILY	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	8.7	nM	PMID[507133]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6.8	nM	PMID[507137]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.8	nM	PMID[507137]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	5.0	nM	PMID[507137]
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	0.031	ug.mL-1	PMID[507138]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.7	nM	PMID[507139]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2.6	nM	PMID[507139]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	0.83	nM	PMID[507140]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	1.26	nM	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	Cmax	=	0.0758	ug.mL-1	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	AUC	=	53.2	ng.hr.mL-1	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	Vdss	=	16.3	L.kg-1	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	T1/2	=	0.9	hr	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	CL	=	316.67	mL.min-1.kg-1	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	F	=	9.9	%	PMID[507140]
NPT32	Organism	Mus musculus	Mus musculus	AUC	=	52.7	ng.hr.mL-1	PMID[507140]
NPT35	Others	n.a.		Solubility	<	1.0	ug.mL-1	PMID[507140]
NPT35	Others	n.a.		Solubility	=	160.0	ug.mL-1	PMID[507140]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	0.6	nM	PMID[507141]
NPT2	Others	Unspecified		IC50	=	2.0	nM	PMID[507141]
NPT27	Others	Unspecified		Ratio IC50/EC50	=	3.33	n.a.	PMID[507141]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	EC10	>	30.0	nM	PMID[507141]
NPT24647	CELL-LINE	HepG2 2.2.15	Homo sapiens	IC50	=	6.3	nM	PMID[507141]

☑ 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 NPC144863 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	346
0.1-0.2	1740
0.2-0.3	7788
0.3-0.4	9992
0.4-0.5	6510
0.5-0.6	12260
0.6-0.7	3237
0.7-0.8	625
0.8-0.85	158
0.85-0.9	31
0.9-0.95	8
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9857	High Similarity	NPC92541
0.9574	High Similarity	NPC253883
0.9574	High Similarity	NPC90844
0.9574	High Similarity	NPC95075
0.9441	High Similarity	NPC219162
0.9247	High Similarity	NPC26601
0.9236	High Similarity	NPC130941
0.9122	High Similarity	NPC76079
0.9079	High Similarity	NPC169743
0.9048	High Similarity	NPC326316
0.9048	High Similarity	NPC81733
0.9021	High Similarity	NPC136860
0.9021	High Similarity	NPC128019
0.9021	High Similarity	NPC476567
0.8993	High Similarity	NPC244112
0.8944	High Similarity	NPC314682
0.8904	High Similarity	NPC16107
0.8904	High Similarity	NPC476144
0.8904	High Similarity	NPC51957
0.8904	High Similarity	NPC106295
0.8904	High Similarity	NPC210437
0.8881	High Similarity	NPC213206
0.8881	High Similarity	NPC474915
0.8881	High Similarity	NPC328750
0.8881	High Similarity	NPC188163
0.8844	High Similarity	NPC7467
0.8808	High Similarity	NPC186063
0.8808	High Similarity	NPC247639
0.8808	High Similarity	NPC25084
0.8766	High Similarity	NPC233650
0.875	High Similarity	NPC470925
0.875	High Similarity	NPC476572
0.8742	High Similarity	NPC99659
0.8742	High Similarity	NPC325871
0.871	High Similarity	NPC134858
0.8693	High Similarity	NPC477080
0.8684	High Similarity	NPC126519
0.8684	High Similarity	NPC170503
0.8684	High Similarity	NPC203784
0.8639	High Similarity	NPC185838
0.8636	High Similarity	NPC306902
0.8636	High Similarity	NPC232924
0.8636	High Similarity	NPC166014
0.8636	High Similarity	NPC160298
0.8636	High Similarity	NPC27410
0.8636	High Similarity	NPC477559
0.8636	High Similarity	NPC266753
0.86	High Similarity	NPC220858
0.86	High Similarity	NPC151895
0.86	High Similarity	NPC192768
0.86	High Similarity	NPC88249
0.86	High Similarity	NPC97221
0.8599	High Similarity	NPC210140
0.8599	High Similarity	NPC150879
0.8581	High Similarity	NPC60186
0.8526	High Similarity	NPC475393
0.8523	High Similarity	NPC321505
0.8523	High Similarity	NPC179825
0.8523	High Similarity	NPC476151
0.8523	High Similarity	NPC191376
0.8497	Intermediate Similarity	NPC189266
0.8497	Intermediate Similarity	NPC276588
0.8497	Intermediate Similarity	NPC2413
0.8497	Intermediate Similarity	NPC138487
0.8497	Intermediate Similarity	NPC278799
0.8497	Intermediate Similarity	NPC249797
0.8497	Intermediate Similarity	NPC5238
0.8497	Intermediate Similarity	NPC127674
0.8497	Intermediate Similarity	NPC469817
0.8497	Intermediate Similarity	NPC204828
0.8497	Intermediate Similarity	NPC80129
0.8497	Intermediate Similarity	NPC187022
0.8497	Intermediate Similarity	NPC54379
0.8497	Intermediate Similarity	NPC184026
0.8497	Intermediate Similarity	NPC193949
0.8497	Intermediate Similarity	NPC172765
0.8497	Intermediate Similarity	NPC41178
0.8497	Intermediate Similarity	NPC216459
0.8497	Intermediate Similarity	NPC207757
0.8497	Intermediate Similarity	NPC295691
0.8497	Intermediate Similarity	NPC110416
0.8497	Intermediate Similarity	NPC39701
0.8487	Intermediate Similarity	NPC233029
0.8487	Intermediate Similarity	NPC210148
0.8471	Intermediate Similarity	NPC225774
0.8467	Intermediate Similarity	NPC246587
0.8467	Intermediate Similarity	NPC135538
0.8467	Intermediate Similarity	NPC475959
0.8467	Intermediate Similarity	NPC147390
0.8467	Intermediate Similarity	NPC428
0.8467	Intermediate Similarity	NPC476571
0.8467	Intermediate Similarity	NPC24233
0.8442	Intermediate Similarity	NPC146288
0.844	Intermediate Similarity	NPC160193
0.8418	Intermediate Similarity	NPC317272
0.8418	Intermediate Similarity	NPC268503
0.8418	Intermediate Similarity	NPC42549
0.8418	Intermediate Similarity	NPC240841
0.8418	Intermediate Similarity	NPC24264
0.8418	Intermediate Similarity	NPC219341
0.8418	Intermediate Similarity	NPC256012
0.8418	Intermediate Similarity	NPC250846
0.8418	Intermediate Similarity	NPC476432
0.8411	Intermediate Similarity	NPC44869
0.8411	Intermediate Similarity	NPC103379
0.8411	Intermediate Similarity	NPC477565
0.8408	Intermediate Similarity	NPC324144
0.8389	Intermediate Similarity	NPC145304
0.8377	Intermediate Similarity	NPC123323
0.8365	Intermediate Similarity	NPC298979
0.8365	Intermediate Similarity	NPC158376
0.8365	Intermediate Similarity	NPC12053
0.8365	Intermediate Similarity	NPC117188
0.8365	Intermediate Similarity	NPC81218
0.8365	Intermediate Similarity	NPC205421
0.8365	Intermediate Similarity	NPC247389
0.8365	Intermediate Similarity	NPC306555
0.8365	Intermediate Similarity	NPC145832
0.8365	Intermediate Similarity	NPC474931
0.8354	Intermediate Similarity	NPC302527
0.8354	Intermediate Similarity	NPC306843
0.8354	Intermediate Similarity	NPC196447
0.8354	Intermediate Similarity	NPC253043
0.8354	Intermediate Similarity	NPC96603
0.8354	Intermediate Similarity	NPC16805
0.8354	Intermediate Similarity	NPC477563
0.8354	Intermediate Similarity	NPC167546
0.8354	Intermediate Similarity	NPC13504
0.8354	Intermediate Similarity	NPC212794
0.8354	Intermediate Similarity	NPC136508
0.8354	Intermediate Similarity	NPC78222
0.8333	Intermediate Similarity	NPC216816
0.8323	Intermediate Similarity	NPC31311
0.8323	Intermediate Similarity	NPC234392
0.8322	Intermediate Similarity	NPC118419
0.8313	Intermediate Similarity	NPC241055
0.8302	Intermediate Similarity	NPC476573
0.8302	Intermediate Similarity	NPC35627
0.8302	Intermediate Similarity	NPC304659
0.8302	Intermediate Similarity	NPC81247
0.8302	Intermediate Similarity	NPC86144
0.8301	Intermediate Similarity	NPC476579
0.8301	Intermediate Similarity	NPC476568
0.8298	Intermediate Similarity	NPC172403
0.8291	Intermediate Similarity	NPC1229
0.8289	Intermediate Similarity	NPC60538
0.8289	Intermediate Similarity	NPC207824
0.8272	Intermediate Similarity	NPC285941
0.8267	Intermediate Similarity	NPC130926
0.8264	Intermediate Similarity	NPC325568
0.8253	Intermediate Similarity	NPC302275
0.825	Intermediate Similarity	NPC210918
0.8247	Intermediate Similarity	NPC470924
0.8239	Intermediate Similarity	NPC168409
0.8217	Intermediate Similarity	NPC221864
0.8217	Intermediate Similarity	NPC111485
0.821	Intermediate Similarity	NPC227060
0.821	Intermediate Similarity	NPC10908
0.821	Intermediate Similarity	NPC317145
0.821	Intermediate Similarity	NPC198498
0.821	Intermediate Similarity	NPC76682
0.821	Intermediate Similarity	NPC317439
0.821	Intermediate Similarity	NPC276890
0.821	Intermediate Similarity	NPC115284
0.821	Intermediate Similarity	NPC63646
0.8182	Intermediate Similarity	NPC76213
0.8182	Intermediate Similarity	NPC277669
0.8176	Intermediate Similarity	NPC189470
0.8171	Intermediate Similarity	NPC287588
0.817	Intermediate Similarity	NPC211296
0.8165	Intermediate Similarity	NPC119649
0.8165	Intermediate Similarity	NPC235143
0.8165	Intermediate Similarity	NPC230956
0.8165	Intermediate Similarity	NPC205255
0.8165	Intermediate Similarity	NPC271388
0.8163	Intermediate Similarity	NPC253429
0.816	Intermediate Similarity	NPC12424
0.816	Intermediate Similarity	NPC129518
0.816	Intermediate Similarity	NPC251580
0.816	Intermediate Similarity	NPC41376
0.8153	Intermediate Similarity	NPC79328
0.8151	Intermediate Similarity	NPC11147
0.8148	Intermediate Similarity	NPC168753
0.8148	Intermediate Similarity	NPC118274
0.8137	Intermediate Similarity	NPC204947
0.8125	Intermediate Similarity	NPC4138
0.8125	Intermediate Similarity	NPC121275
0.8125	Intermediate Similarity	NPC276944
0.8125	Intermediate Similarity	NPC284183
0.8125	Intermediate Similarity	NPC238530
0.8125	Intermediate Similarity	NPC232514
0.8113	Intermediate Similarity	NPC80759
0.8113	Intermediate Similarity	NPC79402
0.8101	Intermediate Similarity	NPC7393
0.8098	Intermediate Similarity	NPC475215
0.8098	Intermediate Similarity	NPC239775
0.8098	Intermediate Similarity	NPC108434
0.8098	Intermediate Similarity	NPC149090
0.8098	Intermediate Similarity	NPC19520
0.8095	Intermediate Similarity	NPC16357

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 NPC144863 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	222
0.1-0.2	836
0.2-0.3	849
0.3-0.4	1790
0.4-0.5	2726
0.5-0.6	1837
0.6-0.7	692
0.7-0.8	177
0.8-0.85	18
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8904	High Similarity	NPD4584	Approved
0.8881	High Similarity	NPD4664	Clinical (unspecified phase)
0.8497	Intermediate Similarity	NPD7298	Approved
0.8408	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD4017	Approved
0.8289	Intermediate Similarity	NPD3641	Approved
0.8289	Intermediate Similarity	NPD3639	Approved
0.8289	Intermediate Similarity	NPD3640	Phase 3
0.8264	Intermediate Similarity	NPD3109	Approved
0.8264	Intermediate Similarity	NPD3110	Approved
0.8212	Intermediate Similarity	NPD7598	Phase 2
0.821	Intermediate Similarity	NPD8252	Approved
0.821	Intermediate Similarity	NPD8099	Discontinued
0.821	Intermediate Similarity	NPD8251	Approved
0.8163	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD8156	Discontinued
0.8125	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD5718	Phase 2
0.8089	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD4773	Phase 2
0.8077	Intermediate Similarity	NPD4772	Phase 2
0.8069	Intermediate Similarity	NPD4474	Approved
0.8069	Intermediate Similarity	NPD4475	Approved
0.8052	Intermediate Similarity	NPD6031	Approved
0.8052	Intermediate Similarity	NPD6030	Approved
0.7987	Intermediate Similarity	NPD6788	Approved
0.7974	Intermediate Similarity	NPD2420	Approved
0.7974	Intermediate Similarity	NPD2421	Approved
0.7974	Intermediate Similarity	NPD3124	Discontinued
0.7961	Intermediate Similarity	NPD5241	Discontinued
0.7937	Intermediate Similarity	NPD7831	Phase 2
0.7937	Intermediate Similarity	NPD7833	Phase 2
0.7937	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD7802	Discontinued
0.7881	Intermediate Similarity	NPD7045	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD8053	Approved
0.787	Intermediate Similarity	NPD8054	Approved
0.7862	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5978	Approved
0.7812	Intermediate Similarity	NPD5977	Approved
0.7792	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD3845	Phase 1
0.7764	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6896	Approved
0.7733	Intermediate Similarity	NPD6895	Approved
0.7727	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD6107	Approved
0.7667	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD6748	Discontinued
0.7651	Intermediate Similarity	NPD2898	Approved
0.7647	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1669	Approved
0.7636	Intermediate Similarity	NPD3051	Approved
0.7636	Intermediate Similarity	NPD4010	Discontinued
0.7636	Intermediate Similarity	NPD4166	Phase 2
0.7635	Intermediate Similarity	NPD7294	Phase 1
0.7633	Intermediate Similarity	NPD6996	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD7400	Phase 3
0.7485	Intermediate Similarity	NPD2970	Approved
0.7485	Intermediate Similarity	NPD2969	Approved
0.7484	Intermediate Similarity	NPD4727	Phase 1
0.7484	Intermediate Similarity	NPD5177	Phase 3
0.7452	Intermediate Similarity	NPD2422	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD5156	Approved
0.745	Intermediate Similarity	NPD5155	Approved
0.744	Intermediate Similarity	NPD4481	Phase 3
0.744	Intermediate Similarity	NPD2489	Approved
0.744	Intermediate Similarity	NPD27	Approved
0.7436	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD7291	Discontinued
0.7419	Intermediate Similarity	NPD7037	Approved
0.7412	Intermediate Similarity	NPD5313	Approved
0.7412	Intermediate Similarity	NPD5312	Approved
0.7407	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7110	Phase 1
0.7399	Intermediate Similarity	NPD5917	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD3301	Approved
0.7383	Intermediate Similarity	NPD3595	Approved
0.7383	Intermediate Similarity	NPD2606	Approved
0.7383	Intermediate Similarity	NPD3594	Approved
0.7383	Intermediate Similarity	NPD2605	Approved
0.7381	Intermediate Similarity	NPD6688	Approved
0.7381	Intermediate Similarity	NPD6687	Approved
0.7375	Intermediate Similarity	NPD1914	Approved
0.7375	Intermediate Similarity	NPD5976	Discontinued
0.7362	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD2667	Approved
0.7361	Intermediate Similarity	NPD2668	Approved
0.7358	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD5283	Phase 1
0.7348	Intermediate Similarity	NPD8095	Phase 1
0.7342	Intermediate Similarity	NPD7124	Phase 2
0.7337	Intermediate Similarity	NPD6607	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD6297	Approved
0.7325	Intermediate Similarity	NPD3977	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6331	Phase 2
0.7321	Intermediate Similarity	NPD6071	Discontinued
0.7315	Intermediate Similarity	NPD3637	Approved
0.7315	Intermediate Similarity	NPD3636	Approved
0.7315	Intermediate Similarity	NPD3635	Approved
0.7312	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6090	Discontinued
0.7301	Intermediate Similarity	NPD7438	Suspended
0.7292	Intermediate Similarity	NPD4093	Discontinued
0.7278	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2560	Approved
0.7273	Intermediate Similarity	NPD2563	Approved
0.7273	Intermediate Similarity	NPD7718	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7427	Discontinued
0.7267	Intermediate Similarity	NPD2122	Discontinued
0.7261	Intermediate Similarity	NPD4237	Approved
0.7261	Intermediate Similarity	NPD4236	Phase 3
0.7257	Intermediate Similarity	NPD6618	Phase 2
0.7256	Intermediate Similarity	NPD5720	Discontinued
0.725	Intermediate Similarity	NPD1424	Approved
0.7248	Intermediate Similarity	NPD7905	Discontinued
0.7237	Intermediate Similarity	NPD3530	Approved
0.7237	Intermediate Similarity	NPD3531	Approved
0.7237	Intermediate Similarity	NPD3532	Approved
0.7237	Intermediate Similarity	NPD2674	Phase 3
0.7219	Intermediate Similarity	NPD6747	Phase 1
0.7211	Intermediate Similarity	NPD2230	Approved
0.7211	Intermediate Similarity	NPD2232	Approved
0.7211	Intermediate Similarity	NPD2233	Approved
0.7208	Intermediate Similarity	NPD2492	Phase 1
0.72	Intermediate Similarity	NPD2971	Approved
0.72	Intermediate Similarity	NPD2968	Approved
0.7195	Intermediate Similarity	NPD6873	Phase 2
0.7193	Intermediate Similarity	NPD5938	Phase 3
0.7186	Intermediate Similarity	NPD4055	Discovery
0.7181	Intermediate Similarity	NPD4098	Discontinued
0.7172	Intermediate Similarity	NPD2594	Approved
0.7172	Intermediate Similarity	NPD2595	Approved
0.7171	Intermediate Similarity	NPD5110	Phase 2
0.7171	Intermediate Similarity	NPD5111	Phase 2
0.7171	Intermediate Similarity	NPD5109	Approved
0.717	Intermediate Similarity	NPD5160	Discontinued
0.7168	Intermediate Similarity	NPD7479	Phase 2
0.7168	Intermediate Similarity	NPD3920	Phase 2
0.7162	Intermediate Similarity	NPD1421	Approved
0.7162	Intermediate Similarity	NPD1420	Approved
0.7161	Intermediate Similarity	NPD6111	Discontinued
0.7159	Intermediate Similarity	NPD6851	Approved
0.7159	Intermediate Similarity	NPD6853	Approved
0.7152	Intermediate Similarity	NPD3060	Approved
0.7152	Intermediate Similarity	NPD4162	Approved
0.7143	Intermediate Similarity	NPD7034	Discontinued
0.7135	Intermediate Similarity	NPD7906	Approved
0.7134	Intermediate Similarity	NPD6876	Approved
0.7134	Intermediate Similarity	NPD6875	Approved
0.7133	Intermediate Similarity	NPD6584	Phase 3
0.7125	Intermediate Similarity	NPD6066	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4108	Discontinued
0.7107	Intermediate Similarity	NPD5754	Discontinued
0.7103	Intermediate Similarity	NPD6581	Approved
0.7103	Intermediate Similarity	NPD6580	Approved
0.7102	Intermediate Similarity	NPD7310	Approved
0.7102	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7313	Approved
0.7102	Intermediate Similarity	NPD4577	Approved
0.7102	Intermediate Similarity	NPD4578	Approved
0.7102	Intermediate Similarity	NPD7311	Approved
0.7102	Intermediate Similarity	NPD7312	Approved
0.7099	Intermediate Similarity	NPD3647	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2986	Phase 2
0.7097	Intermediate Similarity	NPD2989	Phase 2
0.7083	Intermediate Similarity	NPD5604	Discontinued
0.7073	Intermediate Similarity	NPD6523	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4005	Discontinued
0.7062	Intermediate Similarity	NPD7309	Approved
0.7059	Intermediate Similarity	NPD1039	Discontinued
0.7059	Intermediate Similarity	NPD3145	Approved
0.7059	Intermediate Similarity	NPD3144	Approved
0.7055	Intermediate Similarity	NPD3445	Approved
0.7055	Intermediate Similarity	NPD1651	Approved
0.7055	Intermediate Similarity	NPD6382	Discontinued
0.7055	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3444	Approved
0.7055	Intermediate Similarity	NPD3443	Approved
0.7045	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD44	Approved
0.7044	Intermediate Similarity	NPD6364	Approved
0.7041	Intermediate Similarity	NPD5709	Phase 3
0.7037	Intermediate Similarity	NPD4123	Phase 3
0.703	Intermediate Similarity	NPD1337	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5865	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD7030	Discontinued
0.7022	Intermediate Similarity	NPD5087	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7018	Phase 2
0.702	Intermediate Similarity	NPD2990	Approved
0.702	Intermediate Similarity	NPD2987	Approved
0.702	Intermediate Similarity	NPD7247	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