NPASS Compound

Structure

NPC192674 OpenBabel07101718322D 27 31 0 0 1 0 0 0 0 0999 V2000 -0.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 -0.6045 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 4.4152 0.3090 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 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -1.5181 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -2.3271 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 4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9865 -0.8136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -2.2226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 1.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 26 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	363.12
Volume:	356.117
LogP:	1.69
LogD:	1.272
LogS:	-4.576
# Rotatable Bonds:	1
TPSA:	107.44
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.393
Synthetic Accessibility Score:	3.32
Fsp3:	0.25
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.171
MDCK Permeability:	1.6329526260960847e-05
Pgp-inhibitor:	0.007
Pgp-substrate:	0.965
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.403
Plasma Protein Binding (PPB):	82.98897552490234%
Volume Distribution (VD):	1.173
Pgp-substrate:	7.392538547515869%

ADMET: Metabolism

CYP1A2-inhibitor:	0.944
CYP1A2-substrate:	0.735
CYP2C19-inhibitor:	0.599
CYP2C19-substrate:	0.251
CYP2C9-inhibitor:	0.564
CYP2C9-substrate:	0.172
CYP2D6-inhibitor:	0.058
CYP2D6-substrate:	0.331
CYP3A4-inhibitor:	0.602
CYP3A4-substrate:	0.308

ADMET: Excretion

Clearance (CL):	6.755
Half-life (T1/2):	0.221

ADMET: Toxicity

hERG Blockers:	0.4
Human Hepatotoxicity (H-HT):	0.853
Drug-inuced Liver Injury (DILI):	0.309
AMES Toxicity:	0.902
Rat Oral Acute Toxicity:	0.813
Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.049
Carcinogencity:	0.855
Eye Corrosion:	0.003
Eye Irritation:	0.024
Respiratory Toxicity:	0.057

Download Data

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

Natural Product: NPC192674

Natural Product ID:	NPC192674
*Common Name:**	9-Aminocamptothecin
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	FUXVKZWTXQUGMW-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
SMILES:	CC[C@@]1(c2cc3-c4c(cc5c(cccc5n4)N)Cn3c(=O)c2COC1=O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL274070
PubChem CID:	72402
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0000240] Camptothecins

*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
NPO32524	latrunculid sponges	Species	n.a.	n.a.	n.a.	South African	n.a.	PMID[15332840]

☑ 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
AC50	7
EC50	4
ED50	1
GI50	73
IC50	19
Others	59
Potency	46

Activity Type	# Activity
Cell Line	99
Individual Protein	43
NON-MOLECULAR	3
Organism	27
Others	33
SINGLE PROTEIN	2
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	IC50	=	12.7	nM	PMID[522929]
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	IC50	=	4200.0	nM	PMID[522929]
NPT137	Cell Line	L1210	Mus musculus	Active dose range	=	5.0	mg kg-1	PMID[522930]
NPT137	Cell Line	L1210	Mus musculus	Toxic dose	=	10.0	mg kg-1	PMID[522930]
NPT83	Cell Line	MCF7	Homo sapiens	ID50	<	3.2	ng ml-1	PMID[522932]
NPT2046	Cell Line	EVSA-T	Homo sapiens	ID50	<	3.2	ng ml-1	PMID[522932]
NPT1183	Cell Line	WiDr	Homo sapiens	ID50	<	3.2	ng ml-1	PMID[522932]
NPT458	Cell Line	IGROV-1	Homo sapiens	ID50	<	3.2	ng ml-1	PMID[522932]
NPT573	Cell Line	M19-MEL	Homo sapiens	ID50	<	24.0	ng ml-1	PMID[522932]
NPT376	Cell Line	A498	Homo sapiens	ID50	<	10.0	ng ml-1	PMID[522932]
NPT405	Cell Line	NCI-H226	Homo sapiens	ID50	<	7.0	ng ml-1	PMID[522932]
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	CC50	=	900.0	nM	PMID[522933]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	12.0	nM	PMID[522933]
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	6.6	nM	PMID[522934]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	3.5	nM	PMID[522934]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	7.4	nM	PMID[522934]
NPT4462	Cell Line	NCI-H928		IC50	=	7.9	nM	PMID[522934]
NPT137	Cell Line	L1210	Mus musculus	IC50	=	12.7	nM	PMID[522935]
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	IC50	=	1800.0	nM	PMID[522935]
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	IC50	=	110.0	nM	PMID[522936]
NPT137	Cell Line	L1210	Mus musculus	KE	=	5.97	n.a.	PMID[522936]
NPT139	Cell Line	HT-29	Homo sapiens	Control	=	25.0	%	PMID[522936]
NPT4468	Cell Line	P338	Mus musculus	T/C	=	348.0	%	PMID[522937]
NPT4468	Cell Line	P338	Mus musculus	No. of cures	=	4.0	n.a.	PMID[522937]
NPT4468	Cell Line	P338	Mus musculus	T/C	>=	5.86	%	PMID[522937]
NPT4468	Cell Line	P338	Mus musculus	Active dose range	=	2.5	mg kg-1	PMID[522937]
NPT4468	Cell Line	P338	Mus musculus	Toxic dose	=	10.0	mg kg-1	PMID[522937]
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	Activity	=	87.0	%	PMID[522938]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[522939]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[522939]
NPT537	Individual Protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	2238.7	nM	PMID[522939]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	39810.7	nM	PMID[522939]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PMID[522939]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	354.8	nM	PMID[522939]
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	50118.7	nM	PMID[522939]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	1409.2	nM	PMID[522939]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	28183.8	nM	PMID[522939]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	20.0	nM	PMID[522939]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	50118.7	nM	PMID[522939]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	651.3	nM	PMID[522939]
NPT1415	Individual Protein	Heat shock factor protein 1	Mus musculus	EC50	>	260000.0	nM	PMID[522939]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	58.0	nM	PMID[522939]
NPT1397	Cell Line	INS1	Rattus norvegicus	AC50	=	2132.0	nM	PMID[522939]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	112.2	nM	PMID[522939]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[522939]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	562.3	nM	PMID[522939]
NPT1160	Cell Line	BJ	Homo sapiens	EC50	=	7.18	nM	PMID[522939]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	228.56	nM	PMID[522942]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	17.5	nM	PMID[522942]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	35.65	nM	PMID[522942]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	11.78	nM	PMID[522942]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	78.52	nM	PMID[522942]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	112.2	nM	PMID[522942]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	79.43	nM	PMID[522942]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	207.01	nM	PMID[522942]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	12.79	nM	PMID[522942]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	10.76	nM	PMID[522942]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	14.83	nM	PMID[522942]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	127.94	nM	PMID[522942]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	272.27	nM	PMID[522942]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	1629.3	nM	PMID[522942]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	215.28	nM	PMID[522942]
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	n.a.	19.82	nM	PMID[522942]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	32.06	nM	PMID[522942]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	18.11	nM	PMID[522942]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	230.14	nM	PMID[522942]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	11.32	nM	PMID[522942]
NPT574	Cell Line	XF498	Homo sapiens	GI50	n.a.	143.22	nM	PMID[522942]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	76.38	nM	PMID[522942]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	103.51	nM	PMID[522942]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	237.68	nM	PMID[522942]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT168	Cell Line	P388	Mus musculus	GI50	n.a.	11.91	nM	PMID[522942]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	68.39	nM	PMID[522942]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	232.81	nM	PMID[522942]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	n.a.	64.27	nM	PMID[522942]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	18.79	nM	PMID[522942]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	11.48	nM	PMID[522942]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	110.66	nM	PMID[522942]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	27.23	nM	PMID[522942]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	196.79	nM	PMID[522942]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	340.41	nM	PMID[522942]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	72.78	nM	PMID[522942]
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	n.a.	243.78	nM	PMID[522942]
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	15.7	nM	PMID[522942]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	10.21	nM	PMID[522942]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT552	Cell Line	P388/ADR	Mus musculus	GI50	n.a.	17.38	nM	PMID[522942]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	118.03	nM	PMID[522942]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	246.04	nM	PMID[522942]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	n.a.	37.5	nM	PMID[522942]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	4216.97	nM	PMID[522942]
NPT1415	Individual Protein	Heat shock factor protein 1	Mus musculus	AbsAC40_uM	=	15.89	uM	PMID[522939]
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	n.a.	574.12	nM	PMID[522942]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	57.15	nM	PMID[522942]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	10.0	nM	PMID[522942]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	36.9	nM	PMID[522942]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	n.a.	566.24	nM	PMID[522942]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	10.21	nM	PMID[522942]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	63.24	nM	PMID[522942]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	177.01	nM	PMID[522942]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	156.68	nM	PMID[522942]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	40.83	nM	PMID[522942]
NPT738	Cell Line	SN12K1	Homo sapiens	GI50	n.a.	22.7	nM	PMID[522942]
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	n.a.	27.73	nM	PMID[522942]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	2059.6	nM	PMID[522939]
NPT1797	Individual Protein	Alpha trans-inducing protein (VP16)	Herpes simplex virus (type 1 / strain 17)	IC50	n.a.	1991.0	nM	PMID[522939]
NPT1798	Individual Protein	Photoreceptor-specific nuclear receptor	Homo sapiens	IC50	n.a.	895.89	nM	PMID[522939]
NPT156	Individual Protein	Sphingomyelin phosphodiesterase	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[522939]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[522939]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	130.0	nM	PMID[522939]
NPT1283	Individual Protein	Paired box protein Pax-8	Homo sapiens	AC50	<	260.0	nM	PMID[522939]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	163.6	nM	PMID[522939]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[522939]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[522939]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	1158.2	nM	PMID[522939]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[522939]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	461.1	nM	PMID[522939]
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[522939]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[522939]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	259.3	nM	PMID[522939]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	163.0	%	PMID[522929]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	138.0	%	PMID[522929]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	361.0	%	PMID[522930]
NPT32	Organism	Mus musculus	Mus musculus	No. of cures	=	4.0	n.a.	PMID[522930]
NPT32	Organism	Mus musculus	Mus musculus	T/C	>=	5.97	%	PMID[522930]
NPT27	Others	Unspecified		ED50	=	0.02	ug ml-1	PMID[522930]
NPT27	Others	Unspecified		T1/2	=	0.2983	hr	PMID[522931]
NPT27	Others	Unspecified		T1/2	=	0.39	hr	PMID[522931]
NPT32	Organism	Mus musculus	Mus musculus	MTD	=	8.9	uM kg-1	PMID[522933]
NPT32	Organism	Mus musculus	Mus musculus	ILS	=	94.0	%	PMID[522933]
NPT35	Others	n.a.		Solubility	=	6.0	ug.mL-1	PMID[522934]
NPT35	Others	n.a.		Solubility	=	0.06	mg kg-1	PMID[522934]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	8.5	nM	PMID[522934]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	361.0	%	PMID[522936]
NPT32	Organism	Mus musculus	Mus musculus	Highest active dose	=	0.6	mg kg-1	PMID[522936]
NPT32	Organism	Mus musculus	Mus musculus	Cures	=	3.0	n.a.	PMID[522936]
NPT32	Organism	Mus musculus	Mus musculus	Toxic dose	=	10.0	mg kg-1	PMID[522936]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	2.44	n.a.	PMID[522936]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	1.15	n.a.	PMID[522936]
NPT2	Others	Unspecified		Control	=	73.0	%	PMID[522936]
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	Potency	=	1309.2	nM	PMID[522939]
NPT2	Others	Unspecified		EC50	>	350000.0	nM	PMID[522939]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.003	n.a.	PMID[522940]
NPT27	Others	Unspecified		Vdss	=	2.2	L.kg-1	PMID[522940]
NPT27	Others	Unspecified		MRT	=	5.6	hr	PMID[522940]
NPT27	Others	Unspecified		CL	=	6.5	mL.min-1.kg-1	PMID[522940]
NPT27	Others	Unspecified		T1/2	=	7.0	hr	PMID[522940]
NPT27	Others	Unspecified		Ratio	=	75.0	n.a.	PMID[522941]
NPT27	Others	Unspecified		IC50	=	1.0	nM	PMID[522941]
NPT27	Others	Unspecified		IC50	=	90.0	nM	PMID[522941]
NPT27	Others	Unspecified		IC90	=	700.0	nM	PMID[522941]
NPT27	Others	Unspecified		Ratio	=	88.0	n.a.	PMID[522941]
NPT2	Others	Unspecified		Potency	n.a.	920.0	nM	PMID[522939]
NPT2	Others	Unspecified		IC50	=	6020.0	nM	PMID[522939]
NPT2	Others	Unspecified		IC50	<	160.0	nM	PMID[522939]
NPT2	Others	Unspecified		IC50	>	80000.0	nM	PMID[522939]
NPT2	Others	Unspecified		IC50	=	620.0	nM	PMID[522939]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1168.9	nM	PMID[522939]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[522939]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[522939]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[522939]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1852.6	nM	PMID[522939]
NPT2	Others	Unspecified		Potency	n.a.	1000.0	nM	PMID[522939]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[522939]
NPT2	Others	Unspecified		Potency	n.a.	1299.5	nM	PMID[522939]
NPT2	Others	Unspecified		AC50	<	260.0	nM	PMID[522939]
NPT35	Others	n.a.		AC50	<	260.0	nM	PMID[522939]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	AC50	=	2470.0	nM	PMID[522939]
NPT2	Others	Unspecified		AC50	=	463.0	nM	PMID[522939]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	2059.6	nM	PMID[522939]
NPT2	Others	Unspecified		AC50	=	348.0	nM	PMID[522939]
NPT2	Others	Unspecified		Potency	n.a.	1258.9	nM	PMID[522939]
NPT2	Others	Unspecified		Potency	n.a.	410.9	nM	PMID[522939]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[522939]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	12.69	%	PMID[522945]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	8.25	%	PMID[522945]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	22.5	%	PMID[522945]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	4.9	%	PMID[522945]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-6.8	%	PMID[522945]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	-5.64	%	PMID[522945]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	34.7	%	PMID[522945]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	80.32	%	PMID[522946]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.64	%	PMID[522947]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	7.6	%	PMID[522948]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.01	%	PMID[522949]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.03	%	PMID[522950]

☑ 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 NPC192674 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	317
0.1-0.2	1846
0.2-0.3	8874
0.3-0.4	11938
0.4-0.5	14301
0.5-0.6	3011
0.6-0.7	2091
0.7-0.8	305
0.8-0.85	2
0.85-0.9	6
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9602	High Similarity	NPC129909
0.927	High Similarity	NPC61435
0.9266	High Similarity	NPC311858
0.9153	High Similarity	NPC470003
0.887	High Similarity	NPC28848
0.887	High Similarity	NPC14325
0.8622	High Similarity	NPC151781
0.8622	High Similarity	NPC74562
0.8622	High Similarity	NPC316181
0.8366	Intermediate Similarity	NPC128115
0.8325	Intermediate Similarity	NPC477548
0.7594	Intermediate Similarity	NPC65080
0.75	Intermediate Similarity	NPC24864
0.745	Intermediate Similarity	NPC245916
0.7427	Intermediate Similarity	NPC474905
0.7366	Intermediate Similarity	NPC476115
0.734	Intermediate Similarity	NPC241024
0.7323	Intermediate Similarity	NPC175474
0.7317	Intermediate Similarity	NPC123019
0.7313	Intermediate Similarity	NPC19692
0.7313	Intermediate Similarity	NPC220151
0.7302	Intermediate Similarity	NPC470509
0.73	Intermediate Similarity	NPC55493
0.7295	Intermediate Similarity	NPC277350
0.7283	Intermediate Similarity	NPC281094
0.7268	Intermediate Similarity	NPC471944
0.7243	Intermediate Similarity	NPC471458
0.7243	Intermediate Similarity	NPC82070
0.7238	Intermediate Similarity	NPC470440
0.7236	Intermediate Similarity	NPC111602
0.7236	Intermediate Similarity	NPC196251
0.7236	Intermediate Similarity	NPC102338
0.7236	Intermediate Similarity	NPC63199
0.7228	Intermediate Similarity	NPC289299
0.7228	Intermediate Similarity	NPC57994
0.722	Intermediate Similarity	NPC254240
0.722	Intermediate Similarity	NPC312870
0.722	Intermediate Similarity	NPC128265
0.722	Intermediate Similarity	NPC199851
0.722	Intermediate Similarity	NPC294909
0.7209	Intermediate Similarity	NPC52254
0.7207	Intermediate Similarity	NPC238499
0.7206	Intermediate Similarity	NPC212213
0.7206	Intermediate Similarity	NPC239954
0.7206	Intermediate Similarity	NPC52557
0.7172	Intermediate Similarity	NPC280290
0.717	Intermediate Similarity	NPC235900
0.7166	Intermediate Similarity	NPC299594
0.7163	Intermediate Similarity	NPC174788
0.715	Intermediate Similarity	NPC476114
0.7143	Intermediate Similarity	NPC91179
0.7136	Intermediate Similarity	NPC249150
0.7136	Intermediate Similarity	NPC81654
0.7136	Intermediate Similarity	NPC49196
0.7136	Intermediate Similarity	NPC79129
0.7136	Intermediate Similarity	NPC195461
0.7136	Intermediate Similarity	NPC313985
0.7129	Intermediate Similarity	NPC472113
0.7128	Intermediate Similarity	NPC326575
0.7122	Intermediate Similarity	NPC168911
0.7108	Intermediate Similarity	NPC102592
0.7108	Intermediate Similarity	NPC79356
0.7105	Intermediate Similarity	NPC8104
0.7103	Intermediate Similarity	NPC471284
0.7103	Intermediate Similarity	NPC477979
0.71	Intermediate Similarity	NPC472323
0.7098	Intermediate Similarity	NPC470498
0.7092	Intermediate Similarity	NPC270009
0.709	Intermediate Similarity	NPC473320
0.7087	Intermediate Similarity	NPC32200
0.708	Intermediate Similarity	NPC470785
0.708	Intermediate Similarity	NPC470784
0.7078	Intermediate Similarity	NPC475271
0.7071	Intermediate Similarity	NPC472108
0.7071	Intermediate Similarity	NPC139291
0.7071	Intermediate Similarity	NPC472110
0.7071	Intermediate Similarity	NPC472109
0.7065	Intermediate Similarity	NPC46413
0.7062	Intermediate Similarity	NPC161861
0.7059	Intermediate Similarity	NPC470507
0.7053	Intermediate Similarity	NPC470497
0.7053	Intermediate Similarity	NPC214428
0.705	Intermediate Similarity	NPC66210
0.7039	Intermediate Similarity	NPC50503
0.7039	Intermediate Similarity	NPC470499
0.7037	Intermediate Similarity	NPC96131
0.7037	Intermediate Similarity	NPC312645
0.7035	Intermediate Similarity	NPC228835
0.7035	Intermediate Similarity	NPC21429
0.7035	Intermediate Similarity	NPC184680
0.703	Intermediate Similarity	NPC472112
0.703	Intermediate Similarity	NPC314333
0.7027	Intermediate Similarity	NPC37548
0.7016	Intermediate Similarity	NPC271734
0.7016	Intermediate Similarity	NPC478184
0.7016	Intermediate Similarity	NPC478182
0.7011	Intermediate Similarity	NPC478186
0.701	Intermediate Similarity	NPC198673
0.7005	Intermediate Similarity	NPC11126
0.7005	Intermediate Similarity	NPC12649
0.7	Intermediate Similarity	NPC472107
0.7	Intermediate Similarity	NPC133003
0.7	Intermediate Similarity	NPC79062
0.699	Remote Similarity	NPC472122
0.699	Remote Similarity	NPC24594
0.6985	Remote Similarity	NPC472444
0.6985	Remote Similarity	NPC472104
0.6985	Remote Similarity	NPC469358
0.6978	Remote Similarity	NPC277157
0.6977	Remote Similarity	NPC317752
0.6974	Remote Similarity	NPC472123
0.697	Remote Similarity	NPC15840
0.6965	Remote Similarity	NPC135601
0.6965	Remote Similarity	NPC478077
0.6965	Remote Similarity	NPC141612
0.6965	Remote Similarity	NPC17273
0.6963	Remote Similarity	NPC194881
0.6955	Remote Similarity	NPC155444
0.695	Remote Similarity	NPC472119
0.695	Remote Similarity	NPC258480
0.6938	Remote Similarity	NPC300183
0.6933	Remote Similarity	NPC89987
0.693	Remote Similarity	NPC318299
0.6927	Remote Similarity	NPC271797
0.6927	Remote Similarity	NPC21174
0.6923	Remote Similarity	NPC14812
0.6923	Remote Similarity	NPC6982
0.6919	Remote Similarity	NPC133261
0.6919	Remote Similarity	NPC472443
0.6912	Remote Similarity	NPC472097
0.6909	Remote Similarity	NPC2395
0.6908	Remote Similarity	NPC469736
0.6907	Remote Similarity	NPC472435
0.6907	Remote Similarity	NPC317430
0.6905	Remote Similarity	NPC162730
0.6903	Remote Similarity	NPC323752
0.6903	Remote Similarity	NPC323198
0.6902	Remote Similarity	NPC242556
0.69	Remote Similarity	NPC470205
0.6898	Remote Similarity	NPC89508
0.6897	Remote Similarity	NPC34271
0.6888	Remote Similarity	NPC34508
0.6884	Remote Similarity	NPC472105
0.6884	Remote Similarity	NPC187827
0.6878	Remote Similarity	NPC478141
0.6878	Remote Similarity	NPC38736
0.6869	Remote Similarity	NPC478158
0.6866	Remote Similarity	NPC478157
0.6864	Remote Similarity	NPC61813
0.6864	Remote Similarity	NPC472099
0.6863	Remote Similarity	NPC329858
0.6863	Remote Similarity	NPC469501
0.6863	Remote Similarity	NPC469470
0.6859	Remote Similarity	NPC293487
0.6857	Remote Similarity	NPC475506
0.6856	Remote Similarity	NPC474183
0.6853	Remote Similarity	NPC189812
0.6853	Remote Similarity	NPC469938
0.6853	Remote Similarity	NPC329688
0.6852	Remote Similarity	NPC475778
0.685	Remote Similarity	NPC113626
0.6849	Remote Similarity	NPC281049
0.6847	Remote Similarity	NPC17059
0.6845	Remote Similarity	NPC187951
0.6842	Remote Similarity	NPC272549
0.6837	Remote Similarity	NPC234999
0.6835	Remote Similarity	NPC152768
0.6835	Remote Similarity	NPC148183
0.6834	Remote Similarity	NPC219336
0.683	Remote Similarity	NPC476491
0.6829	Remote Similarity	NPC473763
0.6829	Remote Similarity	NPC243716
0.6829	Remote Similarity	NPC117244
0.6825	Remote Similarity	NPC295898
0.6825	Remote Similarity	NPC474116
0.6825	Remote Similarity	NPC155143
0.682	Remote Similarity	NPC234078
0.682	Remote Similarity	NPC472436
0.682	Remote Similarity	NPC221100
0.6816	Remote Similarity	NPC235885
0.6816	Remote Similarity	NPC143533
0.6814	Remote Similarity	NPC14288
0.6812	Remote Similarity	NPC474121
0.6812	Remote Similarity	NPC294693
0.6808	Remote Similarity	NPC238457
0.6808	Remote Similarity	NPC18661
0.6808	Remote Similarity	NPC317373
0.6806	Remote Similarity	NPC250129
0.6802	Remote Similarity	NPC220851
0.68	Remote Similarity	NPC191382
0.68	Remote Similarity	NPC56109
0.68	Remote Similarity	NPC469896
0.6798	Remote Similarity	NPC94752
0.6796	Remote Similarity	NPC472292
0.6794	Remote Similarity	NPC102008
0.6794	Remote Similarity	NPC473640
0.6794	Remote Similarity	NPC149708
0.6794	Remote Similarity	NPC474916
0.6791	Remote Similarity	NPC284102
0.6787	Remote Similarity	NPC272174

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 NPC192674 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	552
0.2-0.3	765
0.3-0.4	1488
0.4-0.5	2767
0.5-0.6	2379
0.6-0.7	897
0.7-0.8	92
0.8-0.85	5
0.85-0.9	8
0.9-0.95	8
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3800	Clinical (unspecified phase)
0.9602	High Similarity	NPD3785	Clinical (unspecified phase)
0.9556	High Similarity	NPD6248	Phase 2
0.9556	High Similarity	NPD6249	Phase 2
0.9348	High Similarity	NPD5487	Phase 1
0.9348	High Similarity	NPD3777	Phase 3
0.9337	High Similarity	NPD6206	Phase 1
0.9286	High Similarity	NPD6261	Phase 3
0.9266	High Similarity	NPD5444	Phase 1
0.9081	High Similarity	NPD5427	Suspended
0.895	High Similarity	NPD4334	Discontinued
0.8942	High Similarity	NPD4901	Clinical (unspecified phase)
0.8802	High Similarity	NPD5834	Phase 3
0.8802	High Similarity	NPD5835	Phase 3
0.8763	High Similarity	NPD7573	Discontinued
0.8703	High Similarity	NPD4315	Phase 2
0.8579	High Similarity	NPD4897	Phase 2
0.8469	Intermediate Similarity	NPD4900	Clinical (unspecified phase)
0.8325	Intermediate Similarity	NPD5507	Approved
0.8325	Intermediate Similarity	NPD5506	Approved
0.8221	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD7797	Approved
0.7972	Intermediate Similarity	NPD7796	Approved
0.7902	Intermediate Similarity	NPD7218	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD2915	Discontinued
0.7619	Intermediate Similarity	NPD5104	Approved
0.7617	Intermediate Similarity	NPD5075	Discontinued
0.7591	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD5020	Approved
0.7228	Intermediate Similarity	NPD4602	Approved
0.722	Intermediate Similarity	NPD4500	Approved
0.722	Intermediate Similarity	NPD4501	Approved
0.7217	Intermediate Similarity	NPD3794	Approved
0.7217	Intermediate Similarity	NPD3795	Approved
0.72	Intermediate Similarity	NPD3321	Discontinued
0.7186	Intermediate Similarity	NPD3390	Phase 2
0.7172	Intermediate Similarity	NPD4336	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5897	Approved
0.7143	Intermediate Similarity	NPD5899	Approved
0.7143	Intermediate Similarity	NPD5898	Approved
0.7136	Intermediate Similarity	NPD4601	Approved
0.7136	Intermediate Similarity	NPD4600	Approved
0.7115	Intermediate Similarity	NPD6176	Phase 1
0.7101	Intermediate Similarity	NPD7727	Phase 2
0.7098	Intermediate Similarity	NPD6739	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD5592	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5003	Discontinued
0.7043	Intermediate Similarity	NPD2882	Phase 1
0.7042	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7482	Phase 2
0.7035	Intermediate Similarity	NPD7483	Phase 2
0.703	Intermediate Similarity	NPD4499	Approved
0.7023	Intermediate Similarity	NPD5293	Phase 2
0.7019	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.698	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD5809	Phase 3
0.6963	Remote Similarity	NPD5475	Discontinued
0.6961	Remote Similarity	NPD5505	Discontinued
0.6955	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD3280	Approved
0.6938	Remote Similarity	NPD7817	Phase 1
0.6934	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7878	Phase 2
0.6923	Remote Similarity	NPD7716	Approved
0.6923	Remote Similarity	NPD7717	Approved
0.6919	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD8114	Approved
0.6919	Remote Similarity	NPD8115	Approved
0.6915	Remote Similarity	NPD5555	Phase 1
0.6901	Remote Similarity	NPD2509	Approved
0.6901	Remote Similarity	NPD2510	Approved
0.69	Remote Similarity	NPD5596	Phase 2
0.6895	Remote Similarity	NPD4326	Phase 2
0.6888	Remote Similarity	NPD6182	Approved
0.6888	Remote Similarity	NPD43	Approved
0.6888	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD8325	Phase 3
0.6881	Remote Similarity	NPD8326	Phase 3
0.6872	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD2564	Approved
0.6863	Remote Similarity	NPD2565	Phase 2
0.6861	Remote Similarity	NPD8289	Discontinued
0.6858	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4637	Clinical (unspecified phase)
0.684	Remote Similarity	NPD3947	Discontinued
0.6825	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7619	Phase 3
0.6812	Remote Similarity	NPD7618	Phase 3
0.681	Remote Similarity	NPD6479	Discontinued
0.6809	Remote Similarity	NPD4463	Approved
0.6809	Remote Similarity	NPD4462	Approved
0.6806	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD7470	Discontinued
0.6804	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7780	Approved
0.68	Remote Similarity	NPD7781	Approved
0.6798	Remote Similarity	NPD7026	Phase 2
0.6794	Remote Similarity	NPD53	Approved
0.6794	Remote Similarity	NPD7778	Approved
0.6794	Remote Similarity	NPD7777	Approved
0.6791	Remote Similarity	NPD4520	Approved
0.6789	Remote Similarity	NPD6285	Phase 2
0.6779	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD4554	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD5065	Approved
0.6766	Remote Similarity	NPD4204	Approved
0.6766	Remote Similarity	NPD4203	Approved
0.6765	Remote Similarity	NPD3961	Discontinued
0.6765	Remote Similarity	NPD4948	Discontinued
0.6762	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD7308	Discontinued
0.6758	Remote Similarity	NPD3394	Approved
0.6758	Remote Similarity	NPD3393	Approved
0.6758	Remote Similarity	NPD3389	Approved
0.6756	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD6395	Phase 2
0.6754	Remote Similarity	NPD4373	Phase 2
0.675	Remote Similarity	NPD4079	Approved
0.675	Remote Similarity	NPD3077	Approved
0.675	Remote Similarity	NPD3079	Approved
0.675	Remote Similarity	NPD3078	Approved
0.675	Remote Similarity	NPD4076	Approved
0.675	Remote Similarity	NPD3076	Approved
0.6748	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7404	Approved
0.6735	Remote Similarity	NPD4640	Approved
0.6735	Remote Similarity	NPD4638	Approved
0.6735	Remote Similarity	NPD4639	Approved
0.6734	Remote Similarity	NPD4075	Phase 2
0.6734	Remote Similarity	NPD5501	Discontinued
0.6733	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7944	Discontinued
0.6716	Remote Similarity	NPD6878	Phase 2
0.6716	Remote Similarity	NPD2591	Phase 2
0.6716	Remote Similarity	NPD6452	Discontinued
0.6716	Remote Similarity	NPD5473	Discontinued
0.6716	Remote Similarity	NPD6879	Phase 2
0.6715	Remote Similarity	NPD4950	Approved
0.6703	Remote Similarity	NPD1256	Approved
0.6703	Remote Similarity	NPD1255	Approved
0.6703	Remote Similarity	NPD1254	Approved
0.6703	Remote Similarity	NPD1253	Approved
0.6701	Remote Similarity	NPD2480	Clinical (unspecified phase)
0.67	Remote Similarity	NPD3505	Approved
0.67	Remote Similarity	NPD3506	Approved
0.6699	Remote Similarity	NPD6281	Approved
0.6699	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7548	Discontinued
0.6685	Remote Similarity	NPD3385	Approved
0.6684	Remote Similarity	NPD6158	Phase 2
0.6684	Remote Similarity	NPD6476	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD6492	Phase 2
0.6683	Remote Similarity	NPD4399	Phase 2
0.6682	Remote Similarity	NPD5901	Discontinued
0.6667	Remote Similarity	NPD6227	Discontinued
0.6667	Remote Similarity	NPD2590	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7666	Phase 3
0.6667	Remote Similarity	NPD5088	Discontinued
0.6667	Remote Similarity	NPD5140	Approved
0.6667	Remote Similarity	NPD7665	Phase 2
0.6667	Remote Similarity	NPD7424	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7271	Approved
0.6667	Remote Similarity	NPD5138	Approved
0.6667	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD6995	Phase 1
0.6652	Remote Similarity	NPD6209	Approved
0.6652	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD6220	Phase 3
0.6651	Remote Similarity	NPD7001	Phase 3
0.6649	Remote Similarity	NPD2511	Approved
0.6637	Remote Similarity	NPD5850	Phase 3
0.6636	Remote Similarity	NPD4506	Discontinued
0.6636	Remote Similarity	NPD6529	Discontinued
0.6635	Remote Similarity	NPD4376	Phase 3
0.6633	Remote Similarity	NPD750	Phase 2
0.6633	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD6716	Phase 1
0.6623	Remote Similarity	NPD4952	Phase 3
0.6622	Remote Similarity	NPD6173	Approved
0.6621	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.662	Remote Similarity	NPD8322	Phase 2
0.6618	Remote Similarity	NPD7564	Discontinued
0.6617	Remote Similarity	NPD6641	Approved
0.6617	Remote Similarity	NPD6642	Approved
0.6613	Remote Similarity	NPD6301	Phase 2
0.6608	Remote Similarity	NPD7730	Approved
0.6608	Remote Similarity	NPD7731	Approved

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