NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	293.85
Volume:	175.464
LogP:	2.475
LogD:	1.623
LogS:	-2.932
# Rotatable Bonds:	1
TPSA:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.618
Synthetic Accessibility Score:	2.91
Fsp3:	0.0
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.807
MDCK Permeability:	1.6347572454833426e-05
Pgp-inhibitor:	0.001
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.216
20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.339
Plasma Protein Binding (PPB):	97.60381317138672%
Volume Distribution (VD):	0.371
Pgp-substrate:	3.9072163105010986%

ADMET: Metabolism

CYP1A2-inhibitor:	0.745
CYP1A2-substrate:	0.118
CYP2C19-inhibitor:	0.051
CYP2C19-substrate:	0.084
CYP2C9-inhibitor:	0.191
CYP2C9-substrate:	0.539
CYP2D6-inhibitor:	0.047
CYP2D6-substrate:	0.238
CYP3A4-inhibitor:	0.031
CYP3A4-substrate:	0.085

ADMET: Excretion

Clearance (CL):	0.814
Half-life (T1/2):	0.867

ADMET: Toxicity

hERG Blockers:	0.031
Human Hepatotoxicity (H-HT):	0.195
Drug-inuced Liver Injury (DILI):	0.036
AMES Toxicity:	0.156
Rat Oral Acute Toxicity:	0.161
Maximum Recommended Daily Dose:	0.131
Skin Sensitization:	0.754
Carcinogencity:	0.478
Eye Corrosion:	0.816
Eye Irritation:	0.962
Respiratory Toxicity:	0.947

Download Data

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

Natural Product: NPC474135

Natural Product ID:	NPC474135
*Common Name:**	2,5-Dibromo-3,4-Dihydroxybenzaldehyde
IUPAC Name:	2,5-dibromo-3,4-dihydroxybenzaldehyde
Synonyms:
Standard InCHIKey:	RMVZWWRDAIPUJH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H4Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1-2,11-12H
SMILES:	O=Cc1cc(Br)c(c(c1Br)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL462753
PubChem CID:	3613602
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0001831] Carbonyl compounds [CHEMONTID:0000124] Aldehydes [CHEMONTID:0003213] Aryl-aldehydes [CHEMONTID:0001345] Benzaldehydes [CHEMONTID:0003978] Hydroxybenzaldehydes

*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
NPO32930	polysiphonia lanosa	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15387639]

☑ 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
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	=	31000.0	nM	PMID[515513]

☑ 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 NPC474135 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	488
0.1-0.2	3186
0.2-0.3	9916
0.3-0.4	10308
0.4-0.5	7197
0.5-0.6	10222
0.6-0.7	1302
0.7-0.8	69
0.8-0.85	2
0.85-0.9	3
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9524	High Similarity	NPC214553
0.9462	High Similarity	NPC199089
0.9008	High Similarity	NPC110800
0.8696	High Similarity	NPC250597
0.8662	High Similarity	NPC473608
0.8583	High Similarity	NPC100395
0.8268	Intermediate Similarity	NPC278102
0.8231	Intermediate Similarity	NPC474146
0.8015	Intermediate Similarity	NPC117759
0.8	Intermediate Similarity	NPC142776
0.7959	Intermediate Similarity	NPC178097
0.781	Intermediate Similarity	NPC43706
0.7786	Intermediate Similarity	NPC79844
0.7778	Intermediate Similarity	NPC47790
0.7754	Intermediate Similarity	NPC473708
0.7754	Intermediate Similarity	NPC474147
0.7676	Intermediate Similarity	NPC471328
0.7664	Intermediate Similarity	NPC137117
0.7643	Intermediate Similarity	NPC105702
0.7594	Intermediate Similarity	NPC28169
0.7594	Intermediate Similarity	NPC150919
0.7576	Intermediate Similarity	NPC50782
0.75	Intermediate Similarity	NPC227976
0.75	Intermediate Similarity	NPC13004
0.75	Intermediate Similarity	NPC203719
0.75	Intermediate Similarity	NPC473787
0.75	Intermediate Similarity	NPC184632
0.75	Intermediate Similarity	NPC117237
0.7481	Intermediate Similarity	NPC38483
0.7481	Intermediate Similarity	NPC156654
0.748	Intermediate Similarity	NPC219913
0.748	Intermediate Similarity	NPC163734
0.7447	Intermediate Similarity	NPC150929
0.7445	Intermediate Similarity	NPC136543
0.7394	Intermediate Similarity	NPC85049
0.7394	Intermediate Similarity	NPC474614
0.7391	Intermediate Similarity	NPC229213
0.7357	Intermediate Similarity	NPC220311
0.7355	Intermediate Similarity	NPC135103
0.7343	Intermediate Similarity	NPC298268
0.7343	Intermediate Similarity	NPC226493
0.7343	Intermediate Similarity	NPC160081
0.7338	Intermediate Similarity	NPC473572
0.7338	Intermediate Similarity	NPC474169
0.7308	Intermediate Similarity	NPC294870
0.7299	Intermediate Similarity	NPC180207
0.7287	Intermediate Similarity	NPC19149
0.7266	Intermediate Similarity	NPC225710
0.7215	Intermediate Similarity	NPC474535
0.7192	Intermediate Similarity	NPC163560
0.7183	Intermediate Similarity	NPC134219
0.717	Intermediate Similarity	NPC475697
0.7162	Intermediate Similarity	NPC471237
0.7162	Intermediate Similarity	NPC177967
0.7153	Intermediate Similarity	NPC226855
0.7153	Intermediate Similarity	NPC474536
0.7143	Intermediate Similarity	NPC245386
0.7143	Intermediate Similarity	NPC237330
0.7143	Intermediate Similarity	NPC219444
0.7143	Intermediate Similarity	NPC144662
0.7133	Intermediate Similarity	NPC16651
0.7133	Intermediate Similarity	NPC158654
0.7133	Intermediate Similarity	NPC32163
0.7114	Intermediate Similarity	NPC471236
0.7114	Intermediate Similarity	NPC271942
0.7114	Intermediate Similarity	NPC197766
0.7095	Intermediate Similarity	NPC274613
0.7092	Intermediate Similarity	NPC84606
0.7047	Intermediate Similarity	NPC224663
0.7014	Intermediate Similarity	NPC107672
0.7007	Intermediate Similarity	NPC50763
0.7007	Intermediate Similarity	NPC300678
0.7	Intermediate Similarity	NPC295317
0.7	Intermediate Similarity	NPC156356
0.6985	Remote Similarity	NPC163154
0.6966	Remote Similarity	NPC234175
0.6963	Remote Similarity	NPC231717
0.6959	Remote Similarity	NPC304929
0.6959	Remote Similarity	NPC244890
0.6959	Remote Similarity	NPC156124
0.6959	Remote Similarity	NPC1321
0.6957	Remote Similarity	NPC305490
0.6954	Remote Similarity	NPC160932
0.6939	Remote Similarity	NPC264145
0.6934	Remote Similarity	NPC4665
0.6929	Remote Similarity	NPC260837
0.6918	Remote Similarity	NPC261759
0.6918	Remote Similarity	NPC94810
0.6913	Remote Similarity	NPC312155
0.6913	Remote Similarity	NPC204582
0.6897	Remote Similarity	NPC214620
0.6897	Remote Similarity	NPC324209
0.6894	Remote Similarity	NPC187913
0.6894	Remote Similarity	NPC6984
0.6892	Remote Similarity	NPC111888
0.6892	Remote Similarity	NPC303011
0.6889	Remote Similarity	NPC114682
0.6889	Remote Similarity	NPC212718
0.6884	Remote Similarity	NPC61062
0.6884	Remote Similarity	NPC277394
0.6884	Remote Similarity	NPC299252
0.6879	Remote Similarity	NPC236520
0.6879	Remote Similarity	NPC294361
0.6871	Remote Similarity	NPC66905
0.6871	Remote Similarity	NPC117609
0.687	Remote Similarity	NPC79672
0.6867	Remote Similarity	NPC18646
0.6867	Remote Similarity	NPC139519
0.6863	Remote Similarity	NPC476534
0.6863	Remote Similarity	NPC89341
0.6849	Remote Similarity	NPC55113
0.6846	Remote Similarity	NPC283823
0.6846	Remote Similarity	NPC159418
0.6846	Remote Similarity	NPC239855
0.6842	Remote Similarity	NPC34715
0.6842	Remote Similarity	NPC303264
0.6842	Remote Similarity	NPC29883
0.6842	Remote Similarity	NPC226699
0.6835	Remote Similarity	NPC174087
0.6824	Remote Similarity	NPC469526
0.6824	Remote Similarity	NPC34070
0.6821	Remote Similarity	NPC156892
0.6821	Remote Similarity	NPC475111
0.6818	Remote Similarity	NPC147137
0.6815	Remote Similarity	NPC222084
0.6791	Remote Similarity	NPC17525
0.6788	Remote Similarity	NPC11824
0.6788	Remote Similarity	NPC148969
0.6786	Remote Similarity	NPC283844
0.6783	Remote Similarity	NPC116562
0.6783	Remote Similarity	NPC86900
0.6779	Remote Similarity	NPC135801
0.6774	Remote Similarity	NPC299154
0.6767	Remote Similarity	NPC1075
0.6767	Remote Similarity	NPC1786
0.6767	Remote Similarity	NPC184658
0.6767	Remote Similarity	NPC294902
0.6761	Remote Similarity	NPC216216
0.6759	Remote Similarity	NPC120066
0.6759	Remote Similarity	NPC473626
0.6757	Remote Similarity	NPC26697
0.6755	Remote Similarity	NPC208760
0.6742	Remote Similarity	NPC52087
0.6741	Remote Similarity	NPC95172
0.6733	Remote Similarity	NPC474715
0.6733	Remote Similarity	NPC111845
0.6733	Remote Similarity	NPC294226
0.6733	Remote Similarity	NPC138472
0.6732	Remote Similarity	NPC325625
0.6732	Remote Similarity	NPC239943
0.6731	Remote Similarity	NPC270848
0.6731	Remote Similarity	NPC122599
0.6731	Remote Similarity	NPC109346
0.6731	Remote Similarity	NPC272868
0.673	Remote Similarity	NPC152947
0.6715	Remote Similarity	NPC51698
0.6714	Remote Similarity	NPC39793
0.6714	Remote Similarity	NPC230349
0.6713	Remote Similarity	NPC295034
0.6711	Remote Similarity	NPC324929
0.6711	Remote Similarity	NPC259017
0.6711	Remote Similarity	NPC291001
0.6711	Remote Similarity	NPC43613
0.6692	Remote Similarity	NPC131587
0.6691	Remote Similarity	NPC116842
0.669	Remote Similarity	NPC85565
0.669	Remote Similarity	NPC288945
0.6688	Remote Similarity	NPC4796
0.6688	Remote Similarity	NPC75763
0.6688	Remote Similarity	NPC275278
0.6688	Remote Similarity	NPC225036
0.6688	Remote Similarity	NPC160839
0.6688	Remote Similarity	NPC105525
0.6688	Remote Similarity	NPC12218
0.6667	Remote Similarity	NPC63126
0.6667	Remote Similarity	NPC112068
0.6667	Remote Similarity	NPC471495
0.6667	Remote Similarity	NPC25305
0.6667	Remote Similarity	NPC125417
0.6667	Remote Similarity	NPC95381
0.6667	Remote Similarity	NPC114298
0.6667	Remote Similarity	NPC95679
0.6667	Remote Similarity	NPC139171
0.6667	Remote Similarity	NPC168680
0.6667	Remote Similarity	NPC110899
0.6646	Remote Similarity	NPC88896
0.6646	Remote Similarity	NPC9370
0.6646	Remote Similarity	NPC287495
0.6645	Remote Similarity	NPC72918
0.6645	Remote Similarity	NPC118794
0.6645	Remote Similarity	NPC471853
0.6645	Remote Similarity	NPC258502
0.6644	Remote Similarity	NPC233056
0.6644	Remote Similarity	NPC285776
0.6643	Remote Similarity	NPC225245
0.6642	Remote Similarity	NPC226250
0.6642	Remote Similarity	NPC268388
0.6623	Remote Similarity	NPC141368
0.6623	Remote Similarity	NPC112135
0.6623	Remote Similarity	NPC206207

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 NPC474135 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	491
0.1-0.2	1199
0.2-0.3	2512
0.3-0.4	3082
0.4-0.5	1460
0.5-0.6	378
0.6-0.7	26
0.7-0.8	2
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
0.75	Intermediate Similarity	NPD9494	Approved
0.7266	Intermediate Similarity	NPD9269	Phase 2
0.6978	Remote Similarity	NPD9268	Approved
0.6959	Remote Similarity	NPD230	Phase 1
0.6842	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD943	Approved
0.6742	Remote Similarity	NPD9244	Approved
0.6601	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD9545	Approved
0.6485	Remote Similarity	NPD2296	Approved
0.6467	Remote Similarity	NPD9718	Approved
0.6408	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD9266	Approved
0.6304	Remote Similarity	NPD74	Approved
0.6284	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6190	Approved
0.6232	Remote Similarity	NPD9263	Approved
0.6232	Remote Similarity	NPD9264	Approved
0.6232	Remote Similarity	NPD9267	Approved
0.6182	Remote Similarity	NPD824	Approved
0.6077	Remote Similarity	NPD9258	Approved
0.6077	Remote Similarity	NPD9256	Approved
0.6074	Remote Similarity	NPD1511	Approved
0.6069	Remote Similarity	NPD9493	Approved
0.6059	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6059	Remote Similarity	NPD3882	Suspended
0.6056	Remote Similarity	NPD228	Approved
0.6053	Remote Similarity	NPD258	Approved
0.6053	Remote Similarity	NPD257	Approved
0.6028	Remote Similarity	NPD3022	Approved
0.6028	Remote Similarity	NPD3021	Approved
0.6026	Remote Similarity	NPD826	Approved
0.6026	Remote Similarity	NPD825	Approved
0.6013	Remote Similarity	NPD9569	Approved
0.6	Remote Similarity	NPD4288	Approved
0.6	Remote Similarity	NPD1512	Approved
0.5988	Remote Similarity	NPD3455	Phase 2
0.5988	Remote Similarity	NPD8166	Discontinued
0.5987	Remote Similarity	NPD1470	Approved
0.5987	Remote Similarity	NPD555	Phase 2
0.5987	Remote Similarity	NPD447	Suspended
0.5986	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD1934	Approved
0.5975	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD259	Phase 1
0.5942	Remote Similarity	NPD9261	Approved
0.5941	Remote Similarity	NPD2801	Approved
0.5941	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD9537	Phase 1
0.5935	Remote Similarity	NPD9536	Phase 1
0.5933	Remote Similarity	NPD1201	Approved
0.5931	Remote Similarity	NPD9281	Approved
0.5903	Remote Similarity	NPD9377	Approved
0.5903	Remote Similarity	NPD9379	Approved
0.5899	Remote Similarity	NPD1237	Approved
0.5882	Remote Similarity	NPD1164	Approved
0.5875	Remote Similarity	NPD1510	Phase 2
0.5848	Remote Similarity	NPD1465	Phase 2
0.5839	Remote Similarity	NPD9570	Approved
0.5823	Remote Similarity	NPD1240	Approved
0.5814	Remote Similarity	NPD111	Approved
0.5811	Remote Similarity	NPD5536	Phase 2
0.58	Remote Similarity	NPD9381	Approved
0.58	Remote Similarity	NPD9384	Approved
0.5796	Remote Similarity	NPD3764	Approved
0.5793	Remote Similarity	NPD4628	Phase 3
0.5786	Remote Similarity	NPD275	Approved
0.5786	Remote Similarity	NPD274	Approved
0.5774	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD9257	Approved
0.5769	Remote Similarity	NPD9259	Approved
0.5767	Remote Similarity	NPD970	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD9495	Approved
0.5754	Remote Similarity	NPD3818	Discontinued
0.5753	Remote Similarity	NPD4287	Approved
0.5753	Remote Similarity	NPD1241	Discontinued
0.575	Remote Similarity	NPD1607	Approved
0.5741	Remote Similarity	NPD2935	Discontinued
0.5714	Remote Similarity	NPD1298	Discontinued
0.5706	Remote Similarity	NPD2344	Approved
0.5706	Remote Similarity	NPD1161	Approved
0.5695	Remote Similarity	NPD3019	Approved
0.5695	Remote Similarity	NPD2932	Approved
0.5691	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.5689	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD3972	Approved
0.5683	Remote Similarity	NPD1242	Phase 1
0.5671	Remote Similarity	NPD1549	Phase 2
0.5659	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD1755	Approved
0.5649	Remote Similarity	NPD9622	Approved
0.5644	Remote Similarity	NPD1551	Phase 2
0.5644	Remote Similarity	NPD5404	Approved
0.5644	Remote Similarity	NPD5405	Approved
0.5644	Remote Similarity	NPD5406	Approved
0.5644	Remote Similarity	NPD5408	Approved
0.5642	Remote Similarity	NPD1220	Phase 1
0.5642	Remote Similarity	NPD6166	Phase 2
0.5642	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.5642	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.5628	Remote Similarity	NPD7685	Pre-registration
0.5625	Remote Similarity	NPD1168	Approved
0.561	Remote Similarity	NPD7266	Discontinued
0.561	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.561	Remote Similarity	NPD1552	Clinical (unspecified phase)

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