Structure

Physi-Chem Properties

Molecular Weight:  174.11
Volume:  168.627
LogP:  -3.857
LogD:  -1.455
LogS:  -1.47
# Rotatable Bonds:  6
TPSA:  125.22
# H-Bond Aceptor:  6
# H-Bond Donor:  7
# Rings:  0
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.2
Synthetic Accessibility Score:  2.774
Fsp3:  0.667
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.474
MDCK Permeability:  0.003304604673758149
Pgp-inhibitor:  0.001
Pgp-substrate:  0.676
Human Intestinal Absorption (HIA):  0.031
20% Bioavailability (F20%):  0.004
30% Bioavailability (F30%):  0.052

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.509
Plasma Protein Binding (PPB):  6.435466766357422%
Volume Distribution (VD):  0.62
Pgp-substrate:  91.96199798583984%

ADMET: Metabolism

CYP1A2-inhibitor:  0.005
CYP1A2-substrate:  0.03
CYP2C19-inhibitor:  0.029
CYP2C19-substrate:  0.052
CYP2C9-inhibitor:  0.015
CYP2C9-substrate:  0.055
CYP2D6-inhibitor:  0.015
CYP2D6-substrate:  0.286
CYP3A4-inhibitor:  0.003
CYP3A4-substrate:  0.01

ADMET: Excretion

Clearance (CL):  7.126
Half-life (T1/2):  0.636

ADMET: Toxicity

hERG Blockers:  0.075
Human Hepatotoxicity (H-HT):  0.029
Drug-inuced Liver Injury (DILI):  0.01
AMES Toxicity:  0.079
Rat Oral Acute Toxicity:  0.083
Maximum Recommended Daily Dose:  0.016
Skin Sensitization:  0.259
Carcinogencity:  0.045
Eye Corrosion:  0.003
Eye Irritation:  0.028
Respiratory Toxicity:  0.367

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Similar NPs/Drugs  

  Natural Product: NPC103130

Natural Product ID:  NPC103130
Common Name*:   D-Arginine
IUPAC Name:   (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid
Synonyms:   D-Arginine
Standard InCHIKey:  ODKSFYDXXFIFQN-SCSAIBSYSA-N
Standard InCHI:  InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
SMILES:  C(C[C@H](C(=O)O)N)CNC(=N)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL212301
PubChem CID:   71070
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:0000347] Amino acids and derivatives
            • [CHEMONTID:0000060] Alpha amino acids and derivatives
              • [CHEMONTID:0002404] Alpha amino acids
                • [CHEMONTID:0004145] D-alpha-amino acids

*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
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO20338 Mus musculus Species Muridae 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4189 Cell Line GH3 Rattus norvegicus AUC = 14.18 uM.hr PMID[558163]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 35481.3 nM PMID[558165]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[558164]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -7.01 % PMID[558167]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -1.574 % PMID[558168]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.01 % PMID[558169]

☑ 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 NPC103130 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC226453
0.9667 High Similarity NPC327985
0.9322 High Similarity NPC118429
0.9206 High Similarity NPC133183
0.8923 High Similarity NPC328457
0.8871 High Similarity NPC278881
0.7667 Intermediate Similarity NPC245768
0.7612 Intermediate Similarity NPC325534
0.7586 Intermediate Similarity NPC93081
0.7586 Intermediate Similarity NPC140872
0.7344 Intermediate Similarity NPC245346
0.7344 Intermediate Similarity NPC302003
0.7344 Intermediate Similarity NPC11433
0.7213 Intermediate Similarity NPC202525
0.7143 Intermediate Similarity NPC10915
0.7015 Intermediate Similarity NPC322206
0.6974 Remote Similarity NPC191774
0.6923 Remote Similarity NPC278209
0.6885 Remote Similarity NPC324825
0.6885 Remote Similarity NPC112890
0.6885 Remote Similarity NPC316231
0.678 Remote Similarity NPC327698
0.678 Remote Similarity NPC118459
0.6724 Remote Similarity NPC276294
0.6719 Remote Similarity NPC183845
0.6719 Remote Similarity NPC279661
0.6716 Remote Similarity NPC320598
0.6716 Remote Similarity NPC268927
0.6716 Remote Similarity NPC276928
0.6716 Remote Similarity NPC64250
0.662 Remote Similarity NPC287693
0.6575 Remote Similarity NPC322274
0.6567 Remote Similarity NPC176164
0.6567 Remote Similarity NPC189301
0.6562 Remote Similarity NPC190184
0.6562 Remote Similarity NPC197087
0.6528 Remote Similarity NPC135539
0.6528 Remote Similarity NPC221764
0.6528 Remote Similarity NPC196359
0.6528 Remote Similarity NPC78312
0.6515 Remote Similarity NPC38463
0.6515 Remote Similarity NPC325985
0.6471 Remote Similarity NPC254541
0.6471 Remote Similarity NPC321536
0.6462 Remote Similarity NPC60672
0.6462 Remote Similarity NPC322091
0.6447 Remote Similarity NPC320221
0.6438 Remote Similarity NPC81647
0.6351 Remote Similarity NPC15864
0.6349 Remote Similarity NPC226027
0.6349 Remote Similarity NPC162620
0.6349 Remote Similarity NPC174246
0.6349 Remote Similarity NPC43204
0.6349 Remote Similarity NPC84636
0.6349 Remote Similarity NPC245027
0.6349 Remote Similarity NPC62045
0.6333 Remote Similarity NPC40511
0.629 Remote Similarity NPC101249
0.625 Remote Similarity NPC137958
0.625 Remote Similarity NPC273330
0.6232 Remote Similarity NPC317143
0.6232 Remote Similarity NPC321468
0.6232 Remote Similarity NPC327748
0.6232 Remote Similarity NPC316826
0.623 Remote Similarity NPC329263
0.6176 Remote Similarity NPC317147
0.6176 Remote Similarity NPC318260
0.6154 Remote Similarity NPC327272
0.6143 Remote Similarity NPC143722
0.6143 Remote Similarity NPC327170
0.6143 Remote Similarity NPC329564
0.6129 Remote Similarity NPC195448
0.6119 Remote Similarity NPC322573
0.6102 Remote Similarity NPC121517
0.6102 Remote Similarity NPC168375
0.6102 Remote Similarity NPC326992
0.6066 Remote Similarity NPC198301
0.6066 Remote Similarity NPC323974
0.6061 Remote Similarity NPC274499
0.6061 Remote Similarity NPC8488
0.6061 Remote Similarity NPC333075
0.6 Remote Similarity NPC107224
0.5977 Remote Similarity NPC304454
0.5938 Remote Similarity NPC153370
0.5915 Remote Similarity NPC68974
0.5915 Remote Similarity NPC177191
0.5909 Remote Similarity NPC200550
0.5909 Remote Similarity NPC155156
0.5902 Remote Similarity NPC291186
0.5902 Remote Similarity NPC167986
0.589 Remote Similarity NPC315744
0.589 Remote Similarity NPC289691
0.5882 Remote Similarity NPC2801
0.5873 Remote Similarity NPC297220
0.5846 Remote Similarity NPC328378
0.5843 Remote Similarity NPC304455
0.5833 Remote Similarity NPC273037
0.5811 Remote Similarity NPC174304
0.5811 Remote Similarity NPC160661
0.5811 Remote Similarity NPC325597
0.5806 Remote Similarity NPC325097
0.5806 Remote Similarity NPC132307
0.5806 Remote Similarity NPC126925
0.5802 Remote Similarity NPC315780
0.5789 Remote Similarity NPC319046
0.5781 Remote Similarity NPC136159
0.5763 Remote Similarity NPC270319
0.5735 Remote Similarity NPC321118
0.5735 Remote Similarity NPC316889
0.5714 Remote Similarity NPC126779
0.5698 Remote Similarity NPC199072
0.5696 Remote Similarity NPC315897
0.5696 Remote Similarity NPC185084
0.5672 Remote Similarity NPC322946
0.5658 Remote Similarity NPC222327
0.5658 Remote Similarity NPC188231
0.5652 Remote Similarity NPC327831
0.5634 Remote Similarity NPC190385
0.5625 Remote Similarity NPC136476
0.5625 Remote Similarity NPC49952

  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 NPC103130 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9046 Phase 3
1.0 High Similarity NPD9045 Approved
1.0 High Similarity NPD9047 Approved
1.0 High Similarity NPD9048 Approved
0.9508 High Similarity NPD9233 Phase 3
0.9508 High Similarity NPD9231 Phase 3
0.9508 High Similarity NPD9232 Phase 2
0.9322 High Similarity NPD9014 Approved
0.8657 High Similarity NPD366 Approved
0.7647 Intermediate Similarity NPD9451 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD9224 Clinical (unspecified phase)
0.7612 Intermediate Similarity NPD8952 Approved
0.7586 Intermediate Similarity NPD8809 Approved
0.7586 Intermediate Similarity NPD8808 Approved
0.7344 Intermediate Similarity NPD8865 Approved
0.7179 Intermediate Similarity NPD4829 Discontinued
0.7121 Intermediate Similarity NPD1155 Discontinued
0.6974 Remote Similarity NPD4278 Clinical (unspecified phase)
0.6885 Remote Similarity NPD9044 Approved
0.6613 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8785 Approved
0.6528 Remote Similarity NPD8868 Approved
0.6515 Remote Similarity NPD8980 Approved
0.6515 Remote Similarity NPD8979 Approved
0.6515 Remote Similarity NPD8981 Clinical (unspecified phase)
0.64 Remote Similarity NPD5386 Phase 2
0.6349 Remote Similarity NPD9018 Approved
0.6349 Remote Similarity NPD9017 Approved
0.6324 Remote Similarity NPD9433 Approved
0.629 Remote Similarity NPD8867 Approved
0.629 Remote Similarity NPD8866 Approved
0.625 Remote Similarity NPD8871 Approved
0.625 Remote Similarity NPD8872 Phase 3
0.6216 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6184 Remote Similarity NPD5382 Phase 2
0.6129 Remote Similarity NPD8621 Approved
0.6066 Remote Similarity NPD9019 Approved
0.6061 Remote Similarity NPD8851 Phase 1
0.6029 Remote Similarity NPD8864 Clinical (unspecified phase)
0.5957 Remote Similarity NPD6120 Clinical (unspecified phase)
0.5938 Remote Similarity NPD8614 Approved
0.5902 Remote Similarity NPD8805 Approved
0.5902 Remote Similarity NPD8804 Approved
0.5867 Remote Similarity NPD1429 Clinical (unspecified phase)
0.5851 Remote Similarity NPD4825 Clinical (unspecified phase)
0.5811 Remote Similarity NPD348 Approved
0.5806 Remote Similarity NPD8798 Approved
0.5789 Remote Similarity NPD337 Discontinued
0.5789 Remote Similarity NPD4241 Registered
0.5714 Remote Similarity NPD4242 Approved
0.5698 Remote Similarity NPD326 Approved
0.5696 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5696 Remote Similarity NPD6944 Clinical (unspecified phase)
0.5672 Remote Similarity NPD9441 Phase 2
0.5663 Remote Similarity NPD617 Approved
0.5658 Remote Similarity NPD886 Clinical (unspecified phase)
0.5641 Remote Similarity NPD2702 Phase 1
0.5641 Remote Similarity NPD2704 Phase 3
0.5641 Remote Similarity NPD2220 Clinical (unspecified phase)
0.5634 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5625 Remote Similarity NPD9217 Clinical (unspecified phase)
0.56 Remote Similarity NPD1828 Approved
0.56 Remote Similarity NPD1829 Clinical (unspecified phase)
0.56 Remote Similarity NPD1827 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