NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	749.53
Volume:	798.69
LogP:	3.773
LogD:	3.531
LogS:	-3.668
# Rotatable Bonds:	33
TPSA:	194.24
# H-Bond Aceptor:	13
# H-Bond Donor:	6
# Rings:	1
# Heavy Atoms:	13

MedChem Properties

QED Drug-Likeness Score:	0.039
Synthetic Accessibility Score:	4.659
Fsp3:	0.8
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.31
MDCK Permeability:	4.092314338777214e-05
Pgp-inhibitor:	0.991
Pgp-substrate:	0.978
Human Intestinal Absorption (HIA):	0.888
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.049
Plasma Protein Binding (PPB):	80.58113861083984%
Volume Distribution (VD):	0.61
Pgp-substrate:	5.050987243652344%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.04
CYP2C19-inhibitor:	0.13
CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.273
CYP2C9-substrate:	0.066
CYP2D6-inhibitor:	0.005
CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.908
CYP3A4-substrate:	0.103

ADMET: Excretion

Clearance (CL):	5.033
Half-life (T1/2):	0.873

ADMET: Toxicity

hERG Blockers:	0.014
Human Hepatotoxicity (H-HT):	0.952
Drug-inuced Liver Injury (DILI):	0.566
AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.014
Maximum Recommended Daily Dose:	0.871
Skin Sensitization:	0.725
Carcinogencity:	0.091
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.726

Download Data

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

Natural Product: NPC476876

Natural Product ID:	NPC476876
*Common Name:**	Cavinafungin B
IUPAC Name:	(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide
Synonyms:
Standard InCHIKey:	CZLLOPRJUYUCQD-AFRNNPFGSA-N
Standard InCHI:	InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1
SMILES:	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](C)C=O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	122177447
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004831] Oligopeptides

*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
NPO33627	Colispora cavincola	Species		Eukaryota	n.a.	n.a.	n.a.	PMID[25636062]

☑ 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
MIC	8
Others	1

Activity Type	# Activity
Organism	9

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT820	Organism	Clavispora lusitaniae	Clavispora lusitaniae	MIC	=	2	ug/ml	PMID[25636062]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	2	ug/ml	PMID[25636062]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	0.5	ug/ml	PMID[25636062]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	32	ug/ml	PMID[25636062]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	2	ug/ml	PMID[25636062]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	2	ug/ml	PMID[25636062]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	2	ug/ml	PMID[25636062]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	32	ug/ml	PMID[25636062]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC80	=	8	ug/ml	PMID[25636062]

☑ 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 NPC476876 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	77
0.1-0.2	601
0.2-0.3	17918
0.3-0.4	17864
0.4-0.5	4895
0.5-0.6	1033
0.6-0.7	253
0.7-0.8	46
0.8-0.85	6
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9794	High Similarity	NPC476877
0.951	High Similarity	NPC476875
0.8148	Intermediate Similarity	NPC207820
0.7931	Intermediate Similarity	NPC315188
0.7652	Intermediate Similarity	NPC296043
0.7586	Intermediate Similarity	NPC329216
0.7547	Intermediate Similarity	NPC47076
0.7547	Intermediate Similarity	NPC134504
0.75	Intermediate Similarity	NPC171734
0.7407	Intermediate Similarity	NPC475758
0.7402	Intermediate Similarity	NPC287401
0.7339	Intermediate Similarity	NPC13175
0.7339	Intermediate Similarity	NPC475791
0.7333	Intermediate Similarity	NPC160688
0.7273	Intermediate Similarity	NPC188785
0.725	Intermediate Similarity	NPC470652
0.7213	Intermediate Similarity	NPC50520
0.7207	Intermediate Similarity	NPC475149
0.7207	Intermediate Similarity	NPC471097
0.7115	Intermediate Similarity	NPC324506
0.7097	Intermediate Similarity	NPC46427
0.7097	Intermediate Similarity	NPC309525
0.7071	Intermediate Similarity	NPC31756
0.7016	Intermediate Similarity	NPC470650
0.7016	Intermediate Similarity	NPC252878
0.7016	Intermediate Similarity	NPC470654
0.7016	Intermediate Similarity	NPC470653
0.7008	Intermediate Similarity	NPC319766
0.7	Intermediate Similarity	NPC476243
0.7	Intermediate Similarity	NPC476137
0.7	Intermediate Similarity	NPC476156
0.7	Intermediate Similarity	NPC476117
0.6992	Remote Similarity	NPC273185
0.6972	Remote Similarity	NPC469739
0.696	Remote Similarity	NPC6975
0.6935	Remote Similarity	NPC202521
0.6931	Remote Similarity	NPC470783
0.6931	Remote Similarity	NPC476302
0.693	Remote Similarity	NPC128303
0.6923	Remote Similarity	NPC251122
0.6887	Remote Similarity	NPC275715
0.687	Remote Similarity	NPC241394
0.6855	Remote Similarity	NPC476990
0.685	Remote Similarity	NPC470655
0.685	Remote Similarity	NPC470651
0.6846	Remote Similarity	NPC130309
0.6833	Remote Similarity	NPC103391
0.6833	Remote Similarity	NPC472536
0.6822	Remote Similarity	NPC120335
0.6786	Remote Similarity	NPC220234
0.6762	Remote Similarity	NPC477539
0.6726	Remote Similarity	NPC233932
0.6716	Remote Similarity	NPC471265
0.6716	Remote Similarity	NPC471264
0.6699	Remote Similarity	NPC184473
0.6692	Remote Similarity	NPC248283
0.6667	Remote Similarity	NPC475801
0.6667	Remote Similarity	NPC474593
0.6638	Remote Similarity	NPC205176
0.6636	Remote Similarity	NPC38172
0.6619	Remote Similarity	NPC314358
0.661	Remote Similarity	NPC67009
0.6606	Remote Similarity	NPC474576
0.66	Remote Similarity	NPC470782
0.6594	Remote Similarity	NPC476978
0.6587	Remote Similarity	NPC200964
0.6547	Remote Similarity	NPC316008
0.6547	Remote Similarity	NPC313867
0.6545	Remote Similarity	NPC62263
0.6545	Remote Similarity	NPC173763
0.6545	Remote Similarity	NPC471098
0.6515	Remote Similarity	NPC300315
0.6509	Remote Similarity	NPC477199
0.6503	Remote Similarity	NPC162104
0.6496	Remote Similarity	NPC476259
0.6476	Remote Similarity	NPC474312
0.6475	Remote Similarity	NPC314388
0.6475	Remote Similarity	NPC315283
0.6466	Remote Similarity	NPC255447
0.6466	Remote Similarity	NPC5864
0.6466	Remote Similarity	NPC301148
0.6466	Remote Similarity	NPC124554
0.646	Remote Similarity	NPC473597
0.6436	Remote Similarity	NPC217095
0.6436	Remote Similarity	NPC264417
0.6434	Remote Similarity	NPC175726
0.6434	Remote Similarity	NPC473491
0.6434	Remote Similarity	NPC474082
0.6429	Remote Similarity	NPC209509
0.6429	Remote Similarity	NPC315266
0.6429	Remote Similarity	NPC5620
0.6423	Remote Similarity	NPC98424
0.6423	Remote Similarity	NPC92784
0.6423	Remote Similarity	NPC476133
0.6423	Remote Similarity	NPC178662
0.6423	Remote Similarity	NPC470884
0.6422	Remote Similarity	NPC155230
0.6422	Remote Similarity	NPC322966
0.641	Remote Similarity	NPC198344
0.6408	Remote Similarity	NPC312315
0.64	Remote Similarity	NPC126186
0.6396	Remote Similarity	NPC315237
0.6393	Remote Similarity	NPC314550
0.6381	Remote Similarity	NPC6902
0.6377	Remote Similarity	NPC163392
0.6377	Remote Similarity	NPC239762
0.637	Remote Similarity	NPC477400
0.6364	Remote Similarity	NPC2501
0.6357	Remote Similarity	NPC52748
0.6356	Remote Similarity	NPC323720
0.6356	Remote Similarity	NPC124549
0.6355	Remote Similarity	NPC475975
0.6348	Remote Similarity	NPC475440
0.6341	Remote Similarity	NPC63191
0.6341	Remote Similarity	NPC471202
0.6331	Remote Similarity	NPC469426
0.6331	Remote Similarity	NPC269398
0.6331	Remote Similarity	NPC469427
0.6331	Remote Similarity	NPC263493
0.6324	Remote Similarity	NPC141050
0.6319	Remote Similarity	NPC7817
0.6319	Remote Similarity	NPC475168
0.6312	Remote Similarity	NPC322878
0.6306	Remote Similarity	NPC477538
0.6303	Remote Similarity	NPC475918
0.6299	Remote Similarity	NPC470546
0.629	Remote Similarity	NPC272166
0.6286	Remote Similarity	NPC176226
0.6286	Remote Similarity	NPC475542
0.6284	Remote Similarity	NPC197743
0.6284	Remote Similarity	NPC297145
0.627	Remote Similarity	NPC17581
0.627	Remote Similarity	NPC476155
0.627	Remote Similarity	NPC470544
0.626	Remote Similarity	NPC478024
0.6259	Remote Similarity	NPC244509
0.6259	Remote Similarity	NPC477401
0.6259	Remote Similarity	NPC477399
0.625	Remote Similarity	NPC129666
0.6242	Remote Similarity	NPC469898
0.624	Remote Similarity	NPC66007
0.6238	Remote Similarity	NPC256312
0.6238	Remote Similarity	NPC161774
0.6238	Remote Similarity	NPC266888
0.6233	Remote Similarity	NPC122590
0.6231	Remote Similarity	NPC36254
0.6226	Remote Similarity	NPC284456
0.6224	Remote Similarity	NPC145113
0.622	Remote Similarity	NPC470788
0.622	Remote Similarity	NPC469899
0.622	Remote Similarity	NPC470545
0.62	Remote Similarity	NPC196007
0.62	Remote Similarity	NPC97614
0.62	Remote Similarity	NPC214532
0.62	Remote Similarity	NPC76297
0.62	Remote Similarity	NPC470781
0.6194	Remote Similarity	NPC473322
0.619	Remote Similarity	NPC470902
0.6181	Remote Similarity	NPC471820
0.6181	Remote Similarity	NPC240848
0.6181	Remote Similarity	NPC471821
0.617	Remote Similarity	NPC77905
0.617	Remote Similarity	NPC142761
0.617	Remote Similarity	NPC161069
0.6164	Remote Similarity	NPC314050
0.6164	Remote Similarity	NPC315809
0.6148	Remote Similarity	NPC200589
0.6147	Remote Similarity	NPC319913
0.6143	Remote Similarity	NPC307357
0.6143	Remote Similarity	NPC46098
0.6143	Remote Similarity	NPC268841
0.6133	Remote Similarity	NPC244336
0.6122	Remote Similarity	NPC262166
0.6115	Remote Similarity	NPC127741
0.6111	Remote Similarity	NPC225648
0.6111	Remote Similarity	NPC329761
0.6106	Remote Similarity	NPC314500
0.6099	Remote Similarity	NPC168113
0.6091	Remote Similarity	NPC322672
0.609	Remote Similarity	NPC328494
0.6078	Remote Similarity	NPC209156
0.6075	Remote Similarity	NPC82799
0.6071	Remote Similarity	NPC39290
0.6071	Remote Similarity	NPC315210
0.6071	Remote Similarity	NPC315848
0.6071	Remote Similarity	NPC159369
0.6056	Remote Similarity	NPC139326
0.6056	Remote Similarity	NPC197682
0.6053	Remote Similarity	NPC73655
0.6042	Remote Similarity	NPC262077
0.6036	Remote Similarity	NPC473525
0.6036	Remote Similarity	NPC473495
0.6033	Remote Similarity	NPC475637
0.6018	Remote Similarity	NPC17143
0.6018	Remote Similarity	NPC47230
0.6016	Remote Similarity	NPC239357
0.6	Remote Similarity	NPC68865
0.6	Remote Similarity	NPC138775
0.5987	Remote Similarity	NPC469901
0.5984	Remote Similarity	NPC271562

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 NPC476876 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	78
0.1-0.2	279
0.2-0.3	3318
0.3-0.4	4288
0.4-0.5	930
0.5-0.6	240
0.6-0.7	16
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7426	Intermediate Similarity	NPD3723	Clinical (unspecified phase)
0.697	Remote Similarity	NPD8173	Phase 2
0.697	Remote Similarity	NPD8172	Phase 2
0.6916	Remote Similarity	NPD4780	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7841	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD2683	Discontinued
0.6481	Remote Similarity	NPD3177	Phase 3
0.6449	Remote Similarity	NPD7760	Phase 2
0.6449	Remote Similarity	NPD7759	Phase 2
0.6442	Remote Similarity	NPD7763	Phase 2
0.6442	Remote Similarity	NPD7762	Phase 2
0.6404	Remote Similarity	NPD8038	Phase 2
0.6339	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD8416	Discontinued
0.6306	Remote Similarity	NPD4261	Phase 1
0.629	Remote Similarity	NPD1000	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD6122	Discontinued
0.6067	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5339	Clinical (unspecified phase)
0.6	Remote Similarity	NPD8323	Discontinued
0.5944	Remote Similarity	NPD8076	Discontinued
0.594	Remote Similarity	NPD2584	Suspended
0.594	Remote Similarity	NPD8273	Phase 1
0.5929	Remote Similarity	NPD8643	Discontinued
0.5854	Remote Similarity	NPD6937	Approved
0.5854	Remote Similarity	NPD2147	Approved
0.5839	Remote Similarity	NPD7613	Discontinued
0.5827	Remote Similarity	NPD8415	Approved
0.5797	Remote Similarity	NPD4125	Approved
0.5794	Remote Similarity	NPD7918	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD7917	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD7746	Phase 1
0.5778	Remote Similarity	NPD7747	Phase 1
0.5769	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.5763	Remote Similarity	NPD4228	Discovery
0.5753	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.575	Remote Similarity	NPD8126	Clinical (unspecified phase)
0.575	Remote Similarity	NPD8124	Phase 3
0.5745	Remote Similarity	NPD4791	Clinical (unspecified phase)
0.5739	Remote Similarity	NPD790	Approved
0.5725	Remote Similarity	NPD3159	Discontinued
0.5714	Remote Similarity	NPD3713	Approved
0.5714	Remote Similarity	NPD6421	Discontinued
0.5714	Remote Similarity	NPD3714	Approved
0.5714	Remote Similarity	NPD3715	Approved
0.5714	Remote Similarity	NPD6676	Phase 2
0.5714	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.5705	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD5767	Discontinued
0.5703	Remote Similarity	NPD1376	Discontinued
0.5692	Remote Similarity	NPD6936	Clinical (unspecified phase)
0.5692	Remote Similarity	NPD6935	Phase 3
0.569	Remote Similarity	NPD6699	Clinical (unspecified phase)
0.5683	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.5682	Remote Similarity	NPD2645	Approved
0.5674	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.5673	Remote Similarity	NPD266	Phase 3
0.5673	Remote Similarity	NPD265	Phase 3
0.5636	Remote Similarity	NPD1125	Discovery
0.5635	Remote Similarity	NPD6413	Approved
0.563	Remote Similarity	NPD3191	Approved
0.563	Remote Similarity	NPD3190	Approved
0.563	Remote Similarity	NPD8299	Approved
0.563	Remote Similarity	NPD3189	Approved
0.563	Remote Similarity	NPD8342	Approved
0.563	Remote Similarity	NPD8341	Approved
0.563	Remote Similarity	NPD8340	Approved
0.5625	Remote Similarity	NPD6901	Phase 3
0.5621	Remote Similarity	NPD8414	Discontinued
0.5612	Remote Similarity	NPD3626	Phase 3
0.5612	Remote Similarity	NPD4177	Approved
0.5612	Remote Similarity	NPD4175	Approved
0.5603	Remote Similarity	NPD2682	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