NPASS Compound

Structure

CID170203 OpenBabel06191715542D 46 51 0 0 1 0 0 0 0 0999 V2000 -6.6035 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 -3.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0203 -1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -2.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7488 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -1.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1555 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -1.9491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8431 -2.5016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7482 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -1.2133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6246 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -1.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7487 -1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.8642 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4542 -3.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7287 -2.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 2.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9992 -0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 1.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -2.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 -2.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 0.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -3.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -1.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -2.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -1.3328 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 6 2 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 28 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 16 2 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 5 1 1 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 26 1 0 0 0 0 13 32 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 27 1 1 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 6 0 0 0 19 43 1 6 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 6 0 0 0 22 36 2 0 0 0 0 22 45 1 0 0 0 0 23 37 2 0 0 0 0 23 44 1 0 0 0 0 24 38 2 0 0 0 0 24 43 1 0 0 0 0 25 42 1 0 0 0 0 25 45 1 1 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 46 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	650.08
Volume:	562.223
LogP:	0.765
LogD:	-0.019
LogS:	-2.02
# Rotatable Bonds:	4
TPSA:	316.73
# H-Bond Aceptor:	19
# H-Bond Donor:	10
# Rings:	6
# Heavy Atoms:	19

MedChem Properties

QED Drug-Likeness Score:	0.069
Synthetic Accessibility Score:	6.377
Fsp3:	0.333
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	2
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.848
MDCK Permeability:	4.17858173022978e-05
Pgp-inhibitor:	0.111
Pgp-substrate:	0.854
Human Intestinal Absorption (HIA):	0.962
20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.06
Plasma Protein Binding (PPB):	83.52472686767578%
Volume Distribution (VD):	0.538
Pgp-substrate:	16.514877319335938%

ADMET: Metabolism

CYP1A2-inhibitor:	0.056
CYP1A2-substrate:	0.021
CYP2C19-inhibitor:	0.01
CYP2C19-substrate:	0.043
CYP2C9-inhibitor:	0.037
CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.078
CYP3A4-inhibitor:	0.038
CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):	2.173
Half-life (T1/2):	0.866

ADMET: Toxicity

hERG Blockers:	0.053
Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.985
AMES Toxicity:	0.331
Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.388
Carcinogencity:	0.021
Eye Corrosion:	0.003
Eye Irritation:	0.02
Respiratory Toxicity:	0.034

Download Data

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

Natural Product: NPC170203

Natural Product ID:	NPC170203
*Common Name:**	Furosin
IUPAC Name:	n.a.
Synonyms:	Furosin
Standard InCHIKey:	CXTMLIMZRPKULL-YXYYPBJFSA-N
Standard InCHI:	InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(cc(c(c1O3)O)O)C(=O)O2)O)(O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL447361
PubChem CID:	10416810
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000238] Tannins [CHEMONTID:0001710] Hydrolyzable tannins

*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
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520216]
NPO29801	Mallotus philippinensis	Species	Salangidae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520216]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11754604]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1800639]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	Roots	Simao city, Yunnan Province, China	2007-MAY	PMID[19374435]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21190854]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	stems and twigs	Beihai, Guangxi province, China	2008-Jan	PMID[22196120]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[2347013]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3210017]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3734813]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[4040956]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	twig	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	bark	n.a.	PMID[7623051]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[7623051]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29801	Mallotus philippinensis	Species	Salangidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	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
ED50	5
GI50	58
IC50	3
Others	3

Activity Type	# Activity
Cell Line	62
Individual Protein	2
NON-MOLECULAR	1
Organism	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	38.0	%	PMID[468275]
NPT326	Individual Protein	Squalene monooxygenase	Rattus norvegicus	IC50	=	10000.0	nM	PMID[468276]
NPT672	Cell Line	TE-671	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[468277]
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[468277]
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[468277]
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[468277]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	33573.76	nM	PMID[468279]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	57147.86	nM	PMID[468279]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	41591.06	nM	PMID[468279]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	28183.83	nM	PMID[468279]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	41975.9	nM	PMID[468279]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	42461.96	nM	PMID[468279]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	38106.58	nM	PMID[468279]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	33189.45	nM	PMID[468279]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	79067.86	nM	PMID[468279]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	32136.61	nM	PMID[468279]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	45394.16	nM	PMID[468279]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	26730.06	nM	PMID[468279]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	62230.03	nM	PMID[468279]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	72610.6	nM	PMID[468279]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	47973.34	nM	PMID[468279]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	79067.86	nM	PMID[468279]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	78886.01	nM	PMID[468279]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	36391.5	nM	PMID[468279]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	76383.58	nM	PMID[468279]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	74816.95	nM	PMID[468279]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	86496.79	nM	PMID[468279]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	64120.96	nM	PMID[468279]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	75683.29	nM	PMID[468279]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	39536.66	nM	PMID[468279]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	71614.34	nM	PMID[468279]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	17947.34	nM	PMID[468279]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	49090.79	nM	PMID[468279]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468279]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	99311.6	nM	PMID[468279]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	70000.0	nM	PMID[468275]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	50000.0	nM	PMID[468275]
NPT27	Others	Unspecified		Therapeutic index	=	1.4	n.a.	PMID[468275]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	33.0	%	PMID[468275]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	ED50	=	0.67	ug ml-1	PMID[468277]
NPT2	Others	Unspecified		IC50	>	10.0	ug.mL-1	PMID[468278]

☑ 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 NPC170203 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	1699
0.2-0.3	3587
0.3-0.4	7892
0.4-0.5	9642
0.5-0.6	4981
0.6-0.7	5227
0.7-0.8	6271
0.8-0.85	2092
0.85-0.9	795
0.9-0.95	85
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9422	High Similarity	NPC475360
0.9353	High Similarity	NPC473713
0.9314	High Similarity	NPC201814
0.9231	High Similarity	NPC72249
0.9172	High Similarity	NPC138927
0.9128	High Similarity	NPC297574
0.9128	High Similarity	NPC233994
0.9128	High Similarity	NPC268533
0.9128	High Similarity	NPC154741
0.9128	High Similarity	NPC296018
0.9128	High Similarity	NPC211532
0.9123	High Similarity	NPC4390
0.9118	High Similarity	NPC235260
0.9118	High Similarity	NPC149011
0.9118	High Similarity	NPC155763
0.9118	High Similarity	NPC212748
0.9118	High Similarity	NPC204937
0.9118	High Similarity	NPC20505
0.9112	High Similarity	NPC48640
0.9112	High Similarity	NPC149244
0.9112	High Similarity	NPC116745
0.9112	High Similarity	NPC45400
0.9107	High Similarity	NPC475738
0.9107	High Similarity	NPC165720
0.9086	High Similarity	NPC231254
0.9075	High Similarity	NPC37668
0.9075	High Similarity	NPC267680
0.9075	High Similarity	NPC113836
0.9075	High Similarity	NPC253521
0.9075	High Similarity	NPC293626
0.9075	High Similarity	NPC217387
0.9075	High Similarity	NPC476773
0.9075	High Similarity	NPC196127
0.9075	High Similarity	NPC258044
0.907	High Similarity	NPC115760
0.907	High Similarity	NPC171706
0.907	High Similarity	NPC253685
0.907	High Similarity	NPC237435
0.907	High Similarity	NPC43211
0.907	High Similarity	NPC477848
0.907	High Similarity	NPC210094
0.907	High Similarity	NPC101191
0.907	High Similarity	NPC135277
0.907	High Similarity	NPC49344
0.9064	High Similarity	NPC175107
0.9064	High Similarity	NPC153755
0.9064	High Similarity	NPC235575
0.9064	High Similarity	NPC190003
0.9059	High Similarity	NPC229687
0.9056	High Similarity	NPC3474
0.9053	High Similarity	NPC21100
0.9053	High Similarity	NPC197285
0.9053	High Similarity	NPC254306
0.9048	High Similarity	NPC88043
0.904	High Similarity	NPC119094
0.904	High Similarity	NPC41845
0.904	High Similarity	NPC142291
0.904	High Similarity	NPC173872
0.904	High Similarity	NPC7839
0.9034	High Similarity	NPC261623
0.9034	High Similarity	NPC111490
0.9023	High Similarity	NPC212290
0.9023	High Similarity	NPC244903
0.9023	High Similarity	NPC80956
0.9017	High Similarity	NPC144097
0.9017	High Similarity	NPC61904
0.9017	High Similarity	NPC472384
0.9017	High Similarity	NPC472380
0.9017	High Similarity	NPC257714
0.9017	High Similarity	NPC472382
0.9017	High Similarity	NPC472385
0.9017	High Similarity	NPC198324
0.9012	High Similarity	NPC175230
0.9012	High Similarity	NPC263119
0.9012	High Similarity	NPC34436
0.9012	High Similarity	NPC166674
0.9012	High Similarity	NPC172033
0.9012	High Similarity	NPC473550
0.9012	High Similarity	NPC46640
0.9012	High Similarity	NPC88560
0.9012	High Similarity	NPC219600
0.9006	High Similarity	NPC181778
0.9006	High Similarity	NPC471416
0.9006	High Similarity	NPC244776
0.9006	High Similarity	NPC245014
0.9006	High Similarity	NPC282987
0.9006	High Similarity	NPC206123
0.9006	High Similarity	NPC34287
0.9006	High Similarity	NPC84265
0.9006	High Similarity	NPC285197
0.9006	High Similarity	NPC116864
0.9006	High Similarity	NPC224462
0.9	High Similarity	NPC226304
0.9	High Similarity	NPC325555
0.9	High Similarity	NPC42892
0.9	High Similarity	NPC298847
0.9	High Similarity	NPC160156
0.9	High Similarity	NPC229729
0.9	High Similarity	NPC275454
0.9	High Similarity	NPC92565
0.9	High Similarity	NPC265530
0.8994	High Similarity	NPC55786
0.8994	High Similarity	NPC34531
0.8994	High Similarity	NPC240431
0.8994	High Similarity	NPC19388
0.8994	High Similarity	NPC277205
0.8988	High Similarity	NPC22324
0.8983	High Similarity	NPC65489
0.8971	High Similarity	NPC469371
0.8971	High Similarity	NPC473073
0.8971	High Similarity	NPC53680
0.8971	High Similarity	NPC473071
0.8971	High Similarity	NPC208797
0.8966	High Similarity	NPC476619
0.8966	High Similarity	NPC476621
0.8966	High Similarity	NPC476623
0.8966	High Similarity	NPC476622
0.8966	High Similarity	NPC217520
0.8966	High Similarity	NPC476620
0.8966	High Similarity	NPC476618
0.8966	High Similarity	NPC173837
0.8966	High Similarity	NPC139571
0.8966	High Similarity	NPC35167
0.896	High Similarity	NPC223426
0.896	High Similarity	NPC34267
0.896	High Similarity	NPC214621
0.896	High Similarity	NPC472607
0.896	High Similarity	NPC264735
0.896	High Similarity	NPC108202
0.896	High Similarity	NPC81042
0.8953	High Similarity	NPC472386
0.8953	High Similarity	NPC211594
0.8953	High Similarity	NPC117260
0.8953	High Similarity	NPC245452
0.8953	High Similarity	NPC26230
0.8953	High Similarity	NPC172807
0.8953	High Similarity	NPC205076
0.8953	High Similarity	NPC261254
0.8953	High Similarity	NPC48773
0.8953	High Similarity	NPC476405
0.8953	High Similarity	NPC60735
0.8953	High Similarity	NPC67134
0.8953	High Similarity	NPC307518
0.8953	High Similarity	NPC47140
0.8953	High Similarity	NPC38438
0.8953	High Similarity	NPC254540
0.8947	High Similarity	NPC476771
0.8947	High Similarity	NPC225434
0.8947	High Similarity	NPC471457
0.8947	High Similarity	NPC203050
0.8947	High Similarity	NPC52382
0.8947	High Similarity	NPC170675
0.8947	High Similarity	NPC112755
0.8947	High Similarity	NPC270578
0.8947	High Similarity	NPC223747
0.8947	High Similarity	NPC227508
0.8947	High Similarity	NPC183036
0.8947	High Similarity	NPC120099
0.8947	High Similarity	NPC219904
0.8944	High Similarity	NPC314020
0.8941	High Similarity	NPC118284
0.8941	High Similarity	NPC113968
0.8941	High Similarity	NPC135599
0.8941	High Similarity	NPC281131
0.8941	High Similarity	NPC88789
0.8941	High Similarity	NPC276222
0.8941	High Similarity	NPC236934
0.8941	High Similarity	NPC179950
0.8941	High Similarity	NPC73855
0.8941	High Similarity	NPC56077
0.8941	High Similarity	NPC253662
0.8941	High Similarity	NPC67037
0.8941	High Similarity	NPC328940
0.8941	High Similarity	NPC308404
0.8941	High Similarity	NPC274618
0.8941	High Similarity	NPC277174
0.8941	High Similarity	NPC5778
0.8941	High Similarity	NPC255615
0.8941	High Similarity	NPC145038
0.8935	High Similarity	NPC284960
0.8935	High Similarity	NPC168822
0.8935	High Similarity	NPC29830
0.8935	High Similarity	NPC191306
0.8935	High Similarity	NPC270335
0.8935	High Similarity	NPC222936
0.8927	High Similarity	NPC469650
0.892	High Similarity	NPC473072
0.892	High Similarity	NPC470446
0.892	High Similarity	NPC36138
0.892	High Similarity	NPC470445
0.892	High Similarity	NPC107987
0.892	High Similarity	NPC35924
0.892	High Similarity	NPC297503
0.892	High Similarity	NPC470449
0.892	High Similarity	NPC97119
0.892	High Similarity	NPC135831
0.892	High Similarity	NPC470447
0.892	High Similarity	NPC470718
0.892	High Similarity	NPC199172
0.8914	High Similarity	NPC198902

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 NPC170203 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	952
0.2-0.3	1964
0.3-0.4	2601
0.4-0.5	1837
0.5-0.6	887
0.6-0.7	370
0.7-0.8	132
0.8-0.85	26
0.85-0.9	14
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9112	High Similarity	NPD3818	Discontinued
0.907	High Similarity	NPD4338	Clinical (unspecified phase)
0.8844	High Similarity	NPD6797	Phase 2
0.8793	High Similarity	NPD7251	Discontinued
0.8786	High Similarity	NPD7074	Phase 3
0.8786	High Similarity	NPD7472	Approved
0.8743	High Similarity	NPD7808	Phase 3
0.8728	High Similarity	NPD7054	Approved
0.869	High Similarity	NPD4868	Clinical (unspecified phase)
0.8639	High Similarity	NPD4381	Clinical (unspecified phase)
0.8629	High Similarity	NPD7993	Clinical (unspecified phase)
0.8555	High Similarity	NPD6168	Clinical (unspecified phase)
0.8555	High Similarity	NPD6167	Clinical (unspecified phase)
0.8555	High Similarity	NPD6166	Phase 2
0.8471	Intermediate Similarity	NPD3882	Suspended
0.8462	Intermediate Similarity	NPD1465	Phase 2
0.8457	Intermediate Similarity	NPD7228	Approved
0.8402	Intermediate Similarity	NPD1934	Approved
0.8372	Intermediate Similarity	NPD6234	Discontinued
0.8305	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8304	Intermediate Similarity	NPD3817	Phase 2
0.8294	Intermediate Similarity	NPD37	Approved
0.8287	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD7199	Phase 2
0.8268	Intermediate Similarity	NPD6559	Discontinued
0.8256	Intermediate Similarity	NPD4966	Approved
0.8256	Intermediate Similarity	NPD4965	Approved
0.8256	Intermediate Similarity	NPD4967	Phase 2
0.8246	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8218	Intermediate Similarity	NPD5494	Approved
0.8208	Intermediate Similarity	NPD7075	Discontinued
0.8202	Intermediate Similarity	NPD5844	Phase 1
0.8177	Intermediate Similarity	NPD8312	Approved
0.8177	Intermediate Similarity	NPD8313	Approved
0.8162	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD3751	Discontinued
0.814	Intermediate Similarity	NPD2801	Approved
0.8092	Intermediate Similarity	NPD5402	Approved
0.809	Intermediate Similarity	NPD7473	Discontinued
0.807	Intermediate Similarity	NPD4380	Phase 2
0.8066	Intermediate Similarity	NPD7240	Approved
0.8066	Intermediate Similarity	NPD7685	Pre-registration
0.8047	Intermediate Similarity	NPD1512	Approved
0.8035	Intermediate Similarity	NPD7819	Suspended
0.8035	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD6801	Discontinued
0.7957	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD1653	Approved
0.7929	Intermediate Similarity	NPD1511	Approved
0.7921	Intermediate Similarity	NPD3787	Discontinued
0.7898	Intermediate Similarity	NPD3749	Approved
0.7895	Intermediate Similarity	NPD5403	Approved
0.7857	Intermediate Similarity	NPD3750	Approved
0.7849	Intermediate Similarity	NPD8434	Phase 2
0.7824	Intermediate Similarity	NPD6799	Approved
0.7817	Intermediate Similarity	NPD8151	Discontinued
0.7778	Intermediate Similarity	NPD5401	Approved
0.7765	Intermediate Similarity	NPD6959	Discontinued
0.7759	Intermediate Similarity	NPD6599	Discontinued
0.7744	Intermediate Similarity	NPD7435	Discontinued
0.7738	Intermediate Similarity	NPD1549	Phase 2
0.7714	Intermediate Similarity	NPD7411	Suspended
0.7684	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.768	Intermediate Similarity	NPD3926	Phase 2
0.768	Intermediate Similarity	NPD6782	Approved
0.768	Intermediate Similarity	NPD6777	Approved
0.768	Intermediate Similarity	NPD6781	Approved
0.768	Intermediate Similarity	NPD6778	Approved
0.768	Intermediate Similarity	NPD6776	Approved
0.768	Intermediate Similarity	NPD6780	Approved
0.768	Intermediate Similarity	NPD6779	Approved
0.7679	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD2533	Approved
0.7674	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD2534	Approved
0.7674	Intermediate Similarity	NPD2532	Approved
0.7654	Intermediate Similarity	NPD919	Approved
0.7633	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD6190	Approved
0.7585	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD8150	Discontinued
0.756	Intermediate Similarity	NPD3748	Approved
0.7541	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8455	Phase 2
0.7512	Intermediate Similarity	NPD7874	Approved
0.7512	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD230	Phase 1
0.7475	Intermediate Similarity	NPD7680	Approved
0.7475	Intermediate Similarity	NPD7697	Approved
0.7475	Intermediate Similarity	NPD7698	Approved
0.7475	Intermediate Similarity	NPD7696	Phase 3
0.7473	Intermediate Similarity	NPD1247	Approved
0.7471	Intermediate Similarity	NPD7266	Discontinued
0.7456	Intermediate Similarity	NPD1510	Phase 2
0.7442	Intermediate Similarity	NPD4628	Phase 3
0.7437	Intermediate Similarity	NPD7871	Phase 2
0.7437	Intermediate Similarity	NPD7870	Phase 2
0.7437	Intermediate Similarity	NPD8319	Approved
0.7437	Intermediate Similarity	NPD8320	Phase 1
0.7425	Intermediate Similarity	NPD1613	Approved
0.7425	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6535	Approved
0.7423	Intermediate Similarity	NPD6534	Approved
0.7413	Intermediate Similarity	NPD7701	Phase 2
0.7412	Intermediate Similarity	NPD2796	Approved
0.7389	Intermediate Similarity	NPD7801	Approved
0.7389	Intermediate Similarity	NPD7783	Phase 2
0.7389	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7768	Phase 2
0.7341	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD943	Approved
0.731	Intermediate Similarity	NPD7699	Phase 2
0.731	Intermediate Similarity	NPD7700	Phase 2
0.7303	Intermediate Similarity	NPD3226	Approved
0.7303	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD6674	Discontinued
0.7283	Intermediate Similarity	NPD2800	Approved
0.7278	Intermediate Similarity	NPD1933	Approved
0.725	Intermediate Similarity	NPD6823	Phase 2
0.7243	Intermediate Similarity	NPD5711	Approved
0.7243	Intermediate Similarity	NPD5710	Approved
0.7241	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4665	Approved
0.7225	Intermediate Similarity	NPD4111	Phase 1
0.7219	Intermediate Similarity	NPD1240	Approved
0.7209	Intermediate Similarity	NPD1551	Phase 2
0.7207	Intermediate Similarity	NPD7458	Discontinued
0.7192	Intermediate Similarity	NPD7584	Approved
0.7191	Intermediate Similarity	NPD920	Approved
0.7189	Intermediate Similarity	NPD8127	Discontinued
0.7186	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD447	Suspended
0.7175	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD2346	Discontinued
0.7164	Intermediate Similarity	NPD5006	Approved
0.7164	Intermediate Similarity	NPD5005	Approved
0.7156	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7229	Phase 3
0.7143	Intermediate Similarity	NPD3027	Phase 3
0.7135	Intermediate Similarity	NPD1607	Approved
0.7115	Intermediate Similarity	NPD7930	Approved
0.711	Intermediate Similarity	NPD6099	Approved
0.711	Intermediate Similarity	NPD6100	Approved
0.711	Intermediate Similarity	NPD2935	Discontinued
0.7104	Intermediate Similarity	NPD5353	Approved
0.7101	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1243	Approved
0.7081	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6355	Discontinued
0.7075	Intermediate Similarity	NPD7907	Approved
0.7073	Intermediate Similarity	NPD7585	Approved
0.7068	Intermediate Similarity	NPD5953	Discontinued
0.7062	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD2799	Discontinued
0.705	Intermediate Similarity	NPD4420	Approved
0.7048	Intermediate Similarity	NPD8404	Phase 2
0.7041	Intermediate Similarity	NPD4287	Approved
0.7039	Intermediate Similarity	NPD6273	Approved
0.7024	Intermediate Similarity	NPD7583	Approved
0.7021	Intermediate Similarity	NPD5242	Approved
0.702	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6213	Phase 3
0.702	Intermediate Similarity	NPD6212	Phase 3
0.7018	Intermediate Similarity	NPD4060	Phase 1
0.7011	Intermediate Similarity	NPD4288	Approved
0.7	Intermediate Similarity	NPD7799	Discontinued
0.7	Intermediate Similarity	NPD3764	Approved
0.6995	Remote Similarity	NPD8366	Approved
0.6995	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.699	Remote Similarity	NPD6843	Phase 3
0.699	Remote Similarity	NPD6841	Approved
0.699	Remote Similarity	NPD6842	Approved
0.6984	Remote Similarity	NPD2403	Approved
0.6983	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD2344	Approved
0.6963	Remote Similarity	NPD7286	Phase 2
0.6961	Remote Similarity	NPD4002	Approved
0.6961	Remote Similarity	NPD4004	Approved
0.6954	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7033	Discontinued
0.6946	Remote Similarity	NPD3450	Approved
0.6946	Remote Similarity	NPD2493	Approved
0.6946	Remote Similarity	NPD3452	Approved
0.6946	Remote Similarity	NPD2494	Approved
0.6928	Remote Similarity	NPD9269	Phase 2
0.6927	Remote Similarity	NPD7390	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