NPASS Compound

Structure

CID326407 OpenBabel06191716192D 80 86 0 0 1 0 0 0 0 0999 V2000 8.9763 6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -2.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 4.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1040 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 8.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 7.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2093 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 11.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2093 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3433 2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 10.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 11.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 6.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3433 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4772 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 9.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 10.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 7.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 5.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6112 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 9.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 7.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 4.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 -1.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -1.0809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6343 -1.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4772 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 9.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 6.6795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7845 8.2870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3897 3.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5431 6.4156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7452 1.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8271 8.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6385 0.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5664 -0.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4765 3.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7162 7.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 5.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -1.4153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 7.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 8.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 4.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 -0.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 1.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 7.7619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 2.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 5.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 8.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9078 -0.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -2.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3658 2.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 7.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 4.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -1.4650 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 7.1408 5.1282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 7.5281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 8 66 1 0 0 0 0 9 67 1 0 0 0 0 10 68 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 39 2 0 0 0 0 23 39 1 0 0 0 0 24 40 2 0 0 0 0 25 40 1 0 0 0 0 26 41 2 0 0 0 0 27 41 1 0 0 0 0 29 69 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 80 1 0 0 0 0 34 79 1 0 0 0 0 37 6 1 1 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 7 1 6 0 0 0 38 61 1 0 0 0 0 42 11 1 6 0 0 0 42 54 1 0 0 0 0 42 62 1 0 0 0 0 43 33 1 1 0 0 0 43 51 1 0 0 0 0 43 63 1 0 0 0 0 44 34 1 1 0 0 0 44 56 1 0 0 0 0 44 64 1 0 0 0 0 45 28 1 1 0 0 0 45 57 1 0 0 0 0 45 69 1 0 0 0 0 46 30 1 6 0 0 0 46 52 1 0 0 0 0 46 66 1 0 0 0 0 47 31 1 6 0 0 0 47 55 1 0 0 0 0 47 67 1 0 0 0 0 48 32 1 1 0 0 0 48 58 1 0 0 0 0 48 78 1 0 0 0 0 49 35 1 6 0 0 0 49 53 1 0 0 0 0 49 65 1 0 0 0 0 50 36 1 1 0 0 0 50 59 1 0 0 0 0 50 68 1 0 0 0 0 51 62 2 3 0 0 0 51 70 1 0 0 0 0 52 65 2 3 0 0 0 52 71 1 0 0 0 0 53 61 2 3 0 0 0 53 72 1 0 0 0 0 54 64 2 0 0 0 0 54 79 1 0 0 0 0 55 63 2 0 0 0 0 55 80 1 0 0 0 0 56 66 1 0 0 0 0 56 73 2 0 0 0 0 57 67 1 0 0 0 0 57 74 2 0 0 0 0 58 68 1 0 0 0 0 58 75 2 0 0 0 0 59 69 1 0 0 0 0 59 76 2 0 0 0 0 60 77 2 0 0 0 0 60 78 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1133.54
Volume:	1151.429
LogP:	7.2
LogD:	5.21
LogS:	-6.36
# Rotatable Bonds:	9
TPSA:	219.56
# H-Bond Aceptor:	18
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	20

MedChem Properties

QED Drug-Likeness Score:	0.243
Synthetic Accessibility Score:	7.687
Fsp3:	0.533
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.541
MDCK Permeability:	1.4845916666672565e-05
Pgp-inhibitor:	1.0
Pgp-substrate:	0.943
Human Intestinal Absorption (HIA):	0.822
20% Bioavailability (F20%):	0.965
30% Bioavailability (F30%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001
Plasma Protein Binding (PPB):	97.86157989501953%
Volume Distribution (VD):	1.51
Pgp-substrate:	0.7734241485595703%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002
CYP1A2-substrate:	0.013
CYP2C19-inhibitor:	0.278
CYP2C19-substrate:	0.394
CYP2C9-inhibitor:	0.823
CYP2C9-substrate:	0.023
CYP2D6-inhibitor:	0.037
CYP2D6-substrate:	0.1
CYP3A4-inhibitor:	0.984
CYP3A4-substrate:	0.922

ADMET: Excretion

Clearance (CL):	4.284
Half-life (T1/2):	0.038

ADMET: Toxicity

hERG Blockers:	0.052
Human Hepatotoxicity (H-HT):	0.998
Drug-inuced Liver Injury (DILI):	0.988
AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.84
Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.05
Carcinogencity:	0.003
Eye Corrosion:	0.003
Eye Irritation:	0.002
Respiratory Toxicity:	0.049

Download Data

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

Natural Product: NPC326407

Natural Product ID:	NPC326407
*Common Name:**	Grassypeptolides F
IUPAC Name:	n.a.
Synonyms:	Grassypeptolides F
Standard InCHIKey:	OMAHHNNQYKBGML-REKYTSBZSA-N
Standard InCHI:	InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44+,45+,46-,47-,48+,49-,50+/m1/s1
SMILES:	CC[C@H]1N=C(O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@@H]([C@H](N=C([C@H](N=C([C@H](N(C(=O)[C@H]2N=C1SC2)C)Cc1ccccc1)O)C(C)C)O)C)C)Cc1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1823866
PubChem CID:	53493058
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0001813] Peptidomimetics [CHEMONTID:0001961] Depsipeptides [CHEMONTID:0001994] Cyclic depsipeptides

*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
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10514329]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10654420]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10691708]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	palauan	n.a.	PMID[10691729]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10843570]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10924172]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10978206]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076571]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076573]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076574]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11277744]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11389621]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11430000]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11473443]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11922791]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12762816]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Papua New Guinea	n.a.	PMID[12828459]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14575437]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1517734]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Papua New Guinea	n.a.	PMID[16643028]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17125217]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17441769]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18444683]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Singapore	n.a.	PMID[19093843]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19489598]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	eastern Caribbean	n.a.	PMID[19739598]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19839606]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20030365]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	panamanian	n.a.	PMID[20158242]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Floridian	n.a.	PMID[20166701]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20936843]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21138309]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[2128518]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21341718]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21539315]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21806011]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21999614]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22035372]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29792428]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3924698]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Caribbean	n.a.	PMID[7623050]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Caribbean	n.a.	PMID[8699186]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9584405]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9599278]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9599279]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9784156]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	IC50	=	5200.0	nM	PMID[478332]

☑ 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 NPC326407 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	168
0.1-0.2	1049
0.2-0.3	4588
0.3-0.4	22276
0.4-0.5	12317
0.5-0.6	1644
0.6-0.7	479
0.7-0.8	165
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC317725
0.9623	High Similarity	NPC318930
0.9623	High Similarity	NPC317362
0.8718	High Similarity	NPC105717
0.85	High Similarity	NPC286551
0.8291	Intermediate Similarity	NPC209509
0.8217	Intermediate Similarity	NPC263493
0.8217	Intermediate Similarity	NPC269398
0.7975	Intermediate Similarity	NPC92784
0.7975	Intermediate Similarity	NPC476133
0.7975	Intermediate Similarity	NPC283783
0.7975	Intermediate Similarity	NPC98424
0.7975	Intermediate Similarity	NPC470884
0.7975	Intermediate Similarity	NPC178662
0.7963	Intermediate Similarity	NPC329761
0.7963	Intermediate Similarity	NPC225648
0.7937	Intermediate Similarity	NPC161069
0.7914	Intermediate Similarity	NPC240848
0.7911	Intermediate Similarity	NPC471264
0.7911	Intermediate Similarity	NPC471265
0.7853	Intermediate Similarity	NPC145113
0.784	Intermediate Similarity	NPC5620
0.7826	Intermediate Similarity	NPC139326
0.775	Intermediate Similarity	NPC89489
0.7744	Intermediate Similarity	NPC138775
0.773	Intermediate Similarity	NPC322878
0.7692	Intermediate Similarity	NPC473322
0.7688	Intermediate Similarity	NPC127741
0.7683	Intermediate Similarity	NPC262077
0.7669	Intermediate Similarity	NPC476978
0.7665	Intermediate Similarity	NPC162104
0.7651	Intermediate Similarity	NPC129666
0.7647	Intermediate Similarity	NPC197743
0.7647	Intermediate Similarity	NPC297145
0.7628	Intermediate Similarity	NPC239990
0.7628	Intermediate Similarity	NPC152850
0.7628	Intermediate Similarity	NPC71933
0.7628	Intermediate Similarity	NPC105114
0.7628	Intermediate Similarity	NPC89923
0.7619	Intermediate Similarity	NPC122590
0.7596	Intermediate Similarity	NPC4910
0.7595	Intermediate Similarity	NPC255447
0.759	Intermediate Similarity	NPC471820
0.759	Intermediate Similarity	NPC471821
0.7564	Intermediate Similarity	NPC136453
0.7532	Intermediate Similarity	NPC300315
0.75	Intermediate Similarity	NPC329731
0.7484	Intermediate Similarity	NPC157311
0.7469	Intermediate Similarity	NPC68865
0.7447	Intermediate Similarity	NPC184933
0.7447	Intermediate Similarity	NPC59827
0.744	Intermediate Similarity	NPC2501
0.7438	Intermediate Similarity	NPC44805
0.7438	Intermediate Similarity	NPC8761
0.741	Intermediate Similarity	NPC313867
0.741	Intermediate Similarity	NPC316008
0.7394	Intermediate Similarity	NPC197682
0.7378	Intermediate Similarity	NPC163392
0.7378	Intermediate Similarity	NPC307357
0.7378	Intermediate Similarity	NPC268841
0.7378	Intermediate Similarity	NPC239762
0.7378	Intermediate Similarity	NPC46098
0.7374	Intermediate Similarity	NPC137627
0.7365	Intermediate Similarity	NPC314358
0.7349	Intermediate Similarity	NPC315283
0.7349	Intermediate Similarity	NPC52748
0.7349	Intermediate Similarity	NPC314388
0.734	Intermediate Similarity	NPC165538
0.7333	Intermediate Similarity	NPC168113
0.733	Intermediate Similarity	NPC477527
0.7289	Intermediate Similarity	NPC468984
0.7289	Intermediate Similarity	NPC176226
0.7287	Intermediate Similarity	NPC477526
0.7251	Intermediate Similarity	NPC233702
0.7239	Intermediate Similarity	NPC248283
0.7238	Intermediate Similarity	NPC26108
0.7234	Intermediate Similarity	NPC329961
0.7234	Intermediate Similarity	NPC122427
0.7202	Intermediate Similarity	NPC471680
0.72	Intermediate Similarity	NPC251036
0.7178	Intermediate Similarity	NPC287401
0.7175	Intermediate Similarity	NPC471052
0.7175	Intermediate Similarity	NPC471053
0.7175	Intermediate Similarity	NPC471051
0.7169	Intermediate Similarity	NPC476259
0.716	Intermediate Similarity	NPC130309
0.7159	Intermediate Similarity	NPC471527
0.7143	Intermediate Similarity	NPC159767
0.7143	Intermediate Similarity	NPC477462
0.7143	Intermediate Similarity	NPC155506
0.7127	Intermediate Similarity	NPC230611
0.7126	Intermediate Similarity	NPC469426
0.7126	Intermediate Similarity	NPC469427
0.7118	Intermediate Similarity	NPC135121
0.7101	Intermediate Similarity	NPC477217
0.7101	Intermediate Similarity	NPC201244
0.7101	Intermediate Similarity	NPC315266
0.7099	Intermediate Similarity	NPC200589
0.7088	Intermediate Similarity	NPC306804
0.7081	Intermediate Similarity	NPC319766
0.7072	Intermediate Similarity	NPC475204
0.7072	Intermediate Similarity	NPC40234
0.7072	Intermediate Similarity	NPC475123
0.7063	Intermediate Similarity	NPC47667
0.7056	Intermediate Similarity	NPC141957
0.7051	Intermediate Similarity	NPC470546
0.705	Intermediate Similarity	NPC14877
0.705	Intermediate Similarity	NPC145178
0.705	Intermediate Similarity	NPC475350
0.7049	Intermediate Similarity	NPC476227
0.7049	Intermediate Similarity	NPC136797
0.7049	Intermediate Similarity	NPC473402
0.7049	Intermediate Similarity	NPC279871
0.7039	Intermediate Similarity	NPC472923
0.7039	Intermediate Similarity	NPC63931
0.7037	Intermediate Similarity	NPC111428
0.7033	Intermediate Similarity	NPC89831
0.7029	Intermediate Similarity	NPC469903
0.7027	Intermediate Similarity	NPC475421
0.7017	Intermediate Similarity	NPC469904
0.7011	Intermediate Similarity	NPC473341
0.7006	Intermediate Similarity	NPC132636
0.7005	Intermediate Similarity	NPC167763
0.7005	Intermediate Similarity	NPC470903
0.7005	Intermediate Similarity	NPC470112
0.6994	Remote Similarity	NPC7817
0.6994	Remote Similarity	NPC475168
0.6987	Remote Similarity	NPC470545
0.6973	Remote Similarity	NPC473001
0.6968	Remote Similarity	NPC294951
0.6966	Remote Similarity	NPC469902
0.6966	Remote Similarity	NPC473003
0.6966	Remote Similarity	NPC469901
0.6962	Remote Similarity	NPC200964
0.6961	Remote Similarity	NPC473502
0.6961	Remote Similarity	NPC294516
0.6961	Remote Similarity	NPC107938
0.6957	Remote Similarity	NPC471165
0.6949	Remote Similarity	NPC324850
0.6937	Remote Similarity	NPC46427
0.6937	Remote Similarity	NPC6975
0.6935	Remote Similarity	NPC194671
0.6935	Remote Similarity	NPC269750
0.6935	Remote Similarity	NPC45037
0.6923	Remote Similarity	NPC470544
0.6919	Remote Similarity	NPC50016
0.6915	Remote Similarity	NPC161143
0.6914	Remote Similarity	NPC202198
0.6909	Remote Similarity	NPC246079
0.6902	Remote Similarity	NPC248670
0.6898	Remote Similarity	NPC153554
0.6879	Remote Similarity	NPC169328
0.6875	Remote Similarity	NPC470902
0.6875	Remote Similarity	NPC163961
0.6875	Remote Similarity	NPC252878
0.6875	Remote Similarity	NPC473305
0.6868	Remote Similarity	NPC302597
0.6865	Remote Similarity	NPC158277
0.6842	Remote Similarity	NPC299806
0.6835	Remote Similarity	NPC310467
0.6833	Remote Similarity	NPC241794
0.6825	Remote Similarity	NPC471526
0.6821	Remote Similarity	NPC16188
0.6816	Remote Similarity	NPC1390
0.6816	Remote Similarity	NPC62104
0.6813	Remote Similarity	NPC202521
0.6813	Remote Similarity	NPC15068
0.6811	Remote Similarity	NPC273755
0.6793	Remote Similarity	NPC196091
0.6789	Remote Similarity	NPC471048
0.6789	Remote Similarity	NPC471049
0.6789	Remote Similarity	NPC471050
0.6788	Remote Similarity	NPC240130
0.6788	Remote Similarity	NPC61332
0.6776	Remote Similarity	NPC328649
0.6776	Remote Similarity	NPC63040
0.6774	Remote Similarity	NPC473354
0.6772	Remote Similarity	NPC477637
0.6758	Remote Similarity	NPC22883
0.6758	Remote Similarity	NPC5719
0.6758	Remote Similarity	NPC210377
0.6758	Remote Similarity	NPC223207
0.6758	Remote Similarity	NPC217804
0.675	Remote Similarity	NPC476990
0.675	Remote Similarity	NPC45777
0.675	Remote Similarity	NPC477061
0.6749	Remote Similarity	NPC478005
0.6748	Remote Similarity	NPC101719
0.6748	Remote Similarity	NPC4974
0.6743	Remote Similarity	NPC13470
0.6739	Remote Similarity	NPC473000
0.6738	Remote Similarity	NPC469900
0.6735	Remote Similarity	NPC477632
0.6735	Remote Similarity	NPC477638
0.6728	Remote Similarity	NPC474082
0.6728	Remote Similarity	NPC175726
0.6723	Remote Similarity	NPC261934
0.6723	Remote Similarity	NPC5194
0.6723	Remote Similarity	NPC262166
0.6722	Remote Similarity	NPC469898

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 NPC326407 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	425
0.2-0.3	776
0.3-0.4	2439
0.4-0.5	4051
0.5-0.6	1048
0.6-0.7	253
0.7-0.8	43
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7532	Intermediate Similarity	NPD4125	Approved
0.7457	Intermediate Similarity	NPD4557	Approved
0.744	Intermediate Similarity	NPD3987	Approved
0.744	Intermediate Similarity	NPD3988	Approved
0.741	Intermediate Similarity	NPD5265	Approved
0.741	Intermediate Similarity	NPD5264	Approved
0.7394	Intermediate Similarity	NPD2022	Approved
0.7378	Intermediate Similarity	NPD3480	Approved
0.7375	Intermediate Similarity	NPD2047	Approved
0.7375	Intermediate Similarity	NPD2050	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD2045	Approved
0.7375	Intermediate Similarity	NPD21	Approved
0.7375	Intermediate Similarity	NPD2046	Approved
0.7375	Intermediate Similarity	NPD2048	Approved
0.7375	Intermediate Similarity	NPD2043	Approved
0.7375	Intermediate Similarity	NPD2044	Approved
0.7375	Intermediate Similarity	NPD2049	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD2051	Approved
0.7368	Intermediate Similarity	NPD4648	Approved
0.7368	Intermediate Similarity	NPD4646	Approved
0.7368	Intermediate Similarity	NPD4647	Approved
0.7349	Intermediate Similarity	NPD2436	Approved
0.7349	Intermediate Similarity	NPD2437	Approved
0.7346	Intermediate Similarity	NPD5323	Approved
0.7337	Intermediate Similarity	NPD7892	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD8323	Discontinued
0.7289	Intermediate Similarity	NPD2088	Approved
0.7289	Intermediate Similarity	NPD2087	Approved
0.7256	Intermediate Similarity	NPD8173	Phase 2
0.7256	Intermediate Similarity	NPD8172	Phase 2
0.7251	Intermediate Similarity	NPD5229	Approved
0.7251	Intermediate Similarity	NPD5230	Approved
0.7241	Intermediate Similarity	NPD7749	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD5614	Approved
0.7235	Intermediate Similarity	NPD5613	Approved
0.7233	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5299	Approved
0.7219	Intermediate Similarity	NPD6552	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD8643	Discontinued
0.7178	Intermediate Similarity	NPD3561	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD8315	Phase 1
0.716	Intermediate Similarity	NPD5298	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD8416	Discontinued
0.7111	Intermediate Similarity	NPD6303	Approved
0.7111	Intermediate Similarity	NPD6304	Approved
0.7108	Intermediate Similarity	NPD4126	Approved
0.7062	Intermediate Similarity	NPD4566	Approved
0.7062	Intermediate Similarity	NPD4567	Approved
0.7056	Intermediate Similarity	NPD4508	Discontinued
0.7052	Intermediate Similarity	NPD7613	Discontinued
0.7044	Intermediate Similarity	NPD2584	Suspended
0.7006	Intermediate Similarity	NPD6852	Discontinued
0.7	Intermediate Similarity	NPD5851	Approved
0.7	Intermediate Similarity	NPD5852	Approved
0.6989	Remote Similarity	NPD8417	Discontinued
0.6975	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6865	Phase 2
0.6964	Remote Similarity	NPD6864	Phase 2
0.6954	Remote Similarity	NPD5638	Approved
0.6946	Remote Similarity	NPD6073	Approved
0.6941	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD2891	Approved
0.6889	Remote Similarity	NPD8351	Phase 2
0.6868	Remote Similarity	NPD7133	Discontinued
0.6859	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD5367	Discontinued
0.6845	Remote Similarity	NPD5485	Approved
0.6845	Remote Similarity	NPD5004	Approved
0.6845	Remote Similarity	NPD5484	Approved
0.6845	Remote Similarity	NPD5725	Approved
0.6829	Remote Similarity	NPD4175	Approved
0.6829	Remote Similarity	NPD7828	Discontinued
0.6829	Remote Similarity	NPD4177	Approved
0.6826	Remote Similarity	NPD8265	Approved
0.6811	Remote Similarity	NPD7965	Phase 2
0.6811	Remote Similarity	NPD7964	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD5339	Clinical (unspecified phase)
0.676	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD2013	Approved
0.6743	Remote Similarity	NPD2016	Approved
0.6743	Remote Similarity	NPD2014	Approved
0.674	Remote Similarity	NPD2097	Approved
0.674	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4153	Approved
0.6726	Remote Similarity	NPD6623	Phase 3
0.672	Remote Similarity	NPD8124	Phase 3
0.672	Remote Similarity	NPD8126	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD4652	Approved
0.6686	Remote Similarity	NPD8076	Discontinued
0.6684	Remote Similarity	NPD6751	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2098	Approved
0.6667	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5077	Approved
0.6667	Remote Similarity	NPD5076	Approved
0.665	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD6792	Phase 3
0.6629	Remote Similarity	NPD2054	Approved
0.6629	Remote Similarity	NPD2055	Phase 3
0.6608	Remote Similarity	NPD6294	Approved
0.6608	Remote Similarity	NPD6295	Approved
0.6597	Remote Similarity	NPD2852	Approved
0.659	Remote Similarity	NPD7720	Phase 2
0.6587	Remote Similarity	NPD5263	Approved
0.6584	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD6505	Approved
0.6582	Remote Similarity	NPD6504	Approved
0.6573	Remote Similarity	NPD6390	Discontinued
0.657	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD5747	Discontinued
0.6564	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD6088	Approved
0.6552	Remote Similarity	NPD6681	Discovery
0.6534	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD3073	Approved
0.6524	Remote Similarity	NPD3072	Approved
0.6524	Remote Similarity	NPD3071	Approved
0.6517	Remote Similarity	NPD4432	Discontinued
0.6512	Remote Similarity	NPD6901	Phase 3
0.6497	Remote Similarity	NPD3509	Approved
0.6497	Remote Similarity	NPD3510	Approved
0.6497	Remote Similarity	NPD8290	Clinical (unspecified phase)
0.649	Remote Similarity	NPD3878	Approved
0.6488	Remote Similarity	NPD4676	Approved
0.6488	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD4677	Discontinued
0.648	Remote Similarity	NPD7303	Discontinued
0.648	Remote Similarity	NPD3335	Approved
0.6474	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD3648	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD4480	Approved
0.6463	Remote Similarity	NPD4761	Approved
0.6463	Remote Similarity	NPD4762	Approved
0.6462	Remote Similarity	NPD3334	Approved
0.6461	Remote Similarity	NPD1582	Approved
0.6461	Remote Similarity	NPD1581	Approved
0.6459	Remote Similarity	NPD3879	Approved
0.6457	Remote Similarity	NPD5341	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD8352	Phase 1
0.6441	Remote Similarity	NPD7740	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD7512	Approved
0.6437	Remote Similarity	NPD7511	Approved
0.6429	Remote Similarity	NPD3040	Approved
0.6429	Remote Similarity	NPD5204	Approved
0.6429	Remote Similarity	NPD7683	Discontinued
0.6413	Remote Similarity	NPD7599	Phase 2
0.6412	Remote Similarity	NPD4619	Approved
0.6412	Remote Similarity	NPD4621	Approved
0.6402	Remote Similarity	NPD5633	Discontinued
0.6396	Remote Similarity	NPD2854	Approved
0.6396	Remote Similarity	NPD2855	Approved
0.6396	Remote Similarity	NPD2856	Approved
0.6393	Remote Similarity	NPD7105	Phase 1
0.6393	Remote Similarity	NPD2513	Approved
0.6392	Remote Similarity	NPD8069	Phase 3
0.6391	Remote Similarity	NPD2613	Approved
0.6384	Remote Similarity	NPD6676	Phase 2
0.6378	Remote Similarity	NPD7600	Phase 2
0.6374	Remote Similarity	NPD3087	Approved
0.6374	Remote Similarity	NPD3090	Approved
0.6374	Remote Similarity	NPD3614	Approved
0.6374	Remote Similarity	NPD2573	Approved
0.6374	Remote Similarity	NPD3615	Approved
0.6374	Remote Similarity	NPD3616	Approved
0.6374	Remote Similarity	NPD2566	Approved
0.6374	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD3089	Approved
0.6374	Remote Similarity	NPD2570	Approved
0.6374	Remote Similarity	NPD4746	Phase 3
0.6374	Remote Similarity	NPD3088	Approved
0.6374	Remote Similarity	NPD4745	Approved
0.6374	Remote Similarity	NPD2574	Discontinued
0.6374	Remote Similarity	NPD2571	Approved
0.6369	Remote Similarity	NPD3588	Discontinued
0.6364	Remote Similarity	NPD2609	Approved
0.6364	Remote Similarity	NPD2612	Approved
0.6364	Remote Similarity	NPD2608	Approved
0.6364	Remote Similarity	NPD3131	Approved
0.6364	Remote Similarity	NPD2610	Approved
0.6364	Remote Similarity	NPD4216	Approved
0.6364	Remote Similarity	NPD8303	Discontinued
0.6364	Remote Similarity	NPD2611	Approved
0.6364	Remote Similarity	NPD4217	Approved
0.6364	Remote Similarity	NPD3132	Approved
0.6364	Remote Similarity	NPD4218	Approved
0.6364	Remote Similarity	NPD4215	Approved
0.6359	Remote Similarity	NPD3007	Approved
0.6359	Remote Similarity	NPD7011	Discontinued
0.6359	Remote Similarity	NPD2515	Approved
0.6354	Remote Similarity	NPD7131	Phase 3
0.6353	Remote Similarity	NPD4794	Discontinued
0.6353	Remote Similarity	NPD4738	Phase 2
0.6345	Remote Similarity	NPD4434	Approved
0.6344	Remote Similarity	NPD3493	Approved
0.6344	Remote Similarity	NPD3492	Approved
0.6344	Remote Similarity	NPD3494	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