Structure

Physi-Chem Properties

Molecular Weight:  147.09
Volume:  147.063
LogP:  -2.463
LogD:  -0.694
LogS:  -0.05
# Rotatable Bonds:  3
TPSA:  83.55
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.498
Synthetic Accessibility Score:  3.589
Fsp3:  0.833
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:  -5.961
MDCK Permeability:  0.009207320399582386
Pgp-inhibitor:  0.001
Pgp-substrate:  0.08
Human Intestinal Absorption (HIA):  0.064
20% Bioavailability (F20%):  0.004
30% Bioavailability (F30%):  0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.813
Plasma Protein Binding (PPB):  6.885820388793945%
Volume Distribution (VD):  0.458
Pgp-substrate:  87.68696594238281%

ADMET: Metabolism

CYP1A2-inhibitor:  0.014
CYP1A2-substrate:  0.054
CYP2C19-inhibitor:  0.037
CYP2C19-substrate:  0.091
CYP2C9-inhibitor:  0.014
CYP2C9-substrate:  0.343
CYP2D6-inhibitor:  0.042
CYP2D6-substrate:  0.182
CYP3A4-inhibitor:  0.012
CYP3A4-substrate:  0.068

ADMET: Excretion

Clearance (CL):  7.987
Half-life (T1/2):  0.702

ADMET: Toxicity

hERG Blockers:  0.019
Human Hepatotoxicity (H-HT):  0.111
Drug-inuced Liver Injury (DILI):  0.028
AMES Toxicity:  0.009
Rat Oral Acute Toxicity:  0.048
Maximum Recommended Daily Dose:  0.008
Skin Sensitization:  0.171
Carcinogencity:  0.036
Eye Corrosion:  0.057
Eye Irritation:  0.12
Respiratory Toxicity:  0.519

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

  Natural Product: NPC190385

Natural Product ID:  NPC190385
Common Name*:   4-Hydroxy Isoleucine
IUPAC Name:   (2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid
Synonyms:   4-Hydroxy Isoleucine
Standard InCHIKey:  OSCCDBFHNMXNME-YUPRTTJUSA-N
Standard InCHI:  InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
SMILES:  C[C@@H]([C@@H]([C@@H](C(=O)O)N)C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL508094
PubChem CID:   6918732
40561613
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:0004330] Isoleucine and derivatives

*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
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[11599360]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. seed n.a. PMID[21381697]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14100 Persea kusanoi Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8075 Cacospongia scalaris Species Thorectidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7639 Senecio isatideus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2263 Croton megistocarpus Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

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

  NP Quantity Composition/Concentration

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

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

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 33.0 % PMID[466471]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 22.0 % PMID[466471]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 8.7 % PMID[466471]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 14.0 % PMID[466471]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 4.9 % PMID[466471]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Ratio = 39.0 % PMID[466471]
NPT2 Others Unspecified Activity = 45.0 pg/hr PMID[466472]
NPT2 Others Unspecified Activity = 100.0 pg/hr PMID[466472]
NPT35 Others n.a. Stability = 10.0 % PMID[466472]
NPT35 Others n.a. Stability = 32.0 % PMID[466472]
NPT35 Others n.a. Stability = 73.0 % PMID[466472]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 11.94 % PMID[466473]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 26.4 % PMID[466474]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.1154 % PMID[466475]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.0 % PMID[466476]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.19 % PMID[466477]

☑ 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 NPC190385 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
0.8491 Intermediate Similarity NPC226027
0.8491 Intermediate Similarity NPC84636
0.8491 Intermediate Similarity NPC174246
0.8491 Intermediate Similarity NPC43204
0.8148 Intermediate Similarity NPC245027
0.8148 Intermediate Similarity NPC62045
0.8148 Intermediate Similarity NPC162620
0.7736 Intermediate Similarity NPC118459
0.7736 Intermediate Similarity NPC327698
0.7619 Intermediate Similarity NPC106216
0.7619 Intermediate Similarity NPC88898
0.7547 Intermediate Similarity NPC126925
0.7547 Intermediate Similarity NPC325097
0.7547 Intermediate Similarity NPC132307
0.75 Intermediate Similarity NPC270805
0.75 Intermediate Similarity NPC93888
0.7455 Intermediate Similarity NPC136159
0.7273 Intermediate Similarity NPC196359
0.7273 Intermediate Similarity NPC221764
0.7273 Intermediate Similarity NPC78312
0.7273 Intermediate Similarity NPC135539
0.7258 Intermediate Similarity NPC316826
0.7258 Intermediate Similarity NPC317143
0.7213 Intermediate Similarity NPC318260
0.7164 Intermediate Similarity NPC107224
0.7143 Intermediate Similarity NPC327170
0.7143 Intermediate Similarity NPC68974
0.7143 Intermediate Similarity NPC329564
0.7018 Intermediate Similarity NPC140872
0.7018 Intermediate Similarity NPC93081
0.6984 Remote Similarity NPC327748
0.6984 Remote Similarity NPC321468
0.6981 Remote Similarity NPC326992
0.6981 Remote Similarity NPC121517
0.6981 Remote Similarity NPC168375
0.6935 Remote Similarity NPC317147
0.6897 Remote Similarity NPC324825
0.6897 Remote Similarity NPC316231
0.6897 Remote Similarity NPC112890
0.6885 Remote Similarity NPC2801
0.6825 Remote Similarity NPC112224
0.6825 Remote Similarity NPC327895
0.6825 Remote Similarity NPC93861
0.6825 Remote Similarity NPC43169
0.6786 Remote Similarity NPC208793
0.6786 Remote Similarity NPC285322
0.678 Remote Similarity NPC137958
0.678 Remote Similarity NPC273330
0.6727 Remote Similarity NPC167986
0.6727 Remote Similarity NPC291186
0.6724 Remote Similarity NPC327542
0.6724 Remote Similarity NPC153370
0.6721 Remote Similarity NPC322091
0.6721 Remote Similarity NPC60672
0.6716 Remote Similarity NPC472609
0.6716 Remote Similarity NPC160661
0.6711 Remote Similarity NPC314466
0.6667 Remote Similarity NPC66043
0.6667 Remote Similarity NPC309658
0.6667 Remote Similarity NPC322946
0.661 Remote Similarity NPC328378
0.6557 Remote Similarity NPC197087
0.6557 Remote Similarity NPC190184
0.6552 Remote Similarity NPC101249
0.6528 Remote Similarity NPC185084
0.6508 Remote Similarity NPC38463
0.6491 Remote Similarity NPC329263
0.6456 Remote Similarity NPC320936
0.6452 Remote Similarity NPC279661
0.6452 Remote Similarity NPC316889
0.6452 Remote Similarity NPC321118
0.6452 Remote Similarity NPC183845
0.6438 Remote Similarity NPC476248
0.6429 Remote Similarity NPC276294
0.6406 Remote Similarity NPC278209
0.6393 Remote Similarity NPC155512
0.6364 Remote Similarity NPC53449
0.6338 Remote Similarity NPC472579
0.6316 Remote Similarity NPC323974
0.6308 Remote Similarity NPC176164
0.6308 Remote Similarity NPC189301
0.6286 Remote Similarity NPC188231
0.6286 Remote Similarity NPC118524
0.6286 Remote Similarity NPC222327
0.625 Remote Similarity NPC219143
0.625 Remote Similarity NPC226265
0.625 Remote Similarity NPC325985
0.6226 Remote Similarity NPC21290
0.6226 Remote Similarity NPC116709
0.6226 Remote Similarity NPC272614
0.6212 Remote Similarity NPC254541
0.6184 Remote Similarity NPC472594
0.6143 Remote Similarity NPC470108
0.6111 Remote Similarity NPC15864
0.6104 Remote Similarity NPC37681
0.6102 Remote Similarity NPC49952
0.6102 Remote Similarity NPC136476
0.6094 Remote Similarity NPC322573
0.6094 Remote Similarity NPC327831
0.6076 Remote Similarity NPC219340
0.6071 Remote Similarity NPC326212
0.6071 Remote Similarity NPC237525
0.6066 Remote Similarity NPC193989
0.6066 Remote Similarity NPC152451
0.6066 Remote Similarity NPC170739
0.6061 Remote Similarity NPC319279
0.6061 Remote Similarity NPC302003
0.6061 Remote Similarity NPC245346
0.6061 Remote Similarity NPC11433
0.6056 Remote Similarity NPC470109
0.6038 Remote Similarity NPC316685
0.6034 Remote Similarity NPC319680
0.6034 Remote Similarity NPC198301
0.6027 Remote Similarity NPC476291
0.6027 Remote Similarity NPC478256
0.6 Remote Similarity NPC18188
0.6 Remote Similarity NPC477729
0.6 Remote Similarity NPC181588
0.5972 Remote Similarity NPC470110
0.597 Remote Similarity NPC321536
0.597 Remote Similarity NPC268927
0.597 Remote Similarity NPC473599
0.597 Remote Similarity NPC320598
0.597 Remote Similarity NPC276928
0.597 Remote Similarity NPC64250
0.5968 Remote Similarity NPC315977
0.5926 Remote Similarity NPC9294
0.5921 Remote Similarity NPC472595
0.5909 Remote Similarity NPC8979
0.5902 Remote Similarity NPC121062
0.5902 Remote Similarity NPC29222
0.5902 Remote Similarity NPC227850
0.5902 Remote Similarity NPC96966
0.5882 Remote Similarity NPC143722
0.5867 Remote Similarity NPC315897
0.5867 Remote Similarity NPC55274
0.5862 Remote Similarity NPC107645
0.5833 Remote Similarity NPC297220
0.5818 Remote Similarity NPC63621
0.5811 Remote Similarity NPC476285
0.5797 Remote Similarity NPC118429
0.5781 Remote Similarity NPC263065
0.5781 Remote Similarity NPC474322
0.5781 Remote Similarity NPC317815
0.5781 Remote Similarity NPC329495
0.5781 Remote Similarity NPC123814
0.5781 Remote Similarity NPC189178
0.5775 Remote Similarity NPC41429
0.5775 Remote Similarity NPC50047
0.5738 Remote Similarity NPC204364
0.5714 Remote Similarity NPC50457
0.5714 Remote Similarity NPC295832
0.5714 Remote Similarity NPC327252
0.5714 Remote Similarity NPC27359
0.5714 Remote Similarity NPC198398
0.5714 Remote Similarity NPC327272
0.5714 Remote Similarity NPC125736
0.5696 Remote Similarity NPC233108
0.5692 Remote Similarity NPC19676
0.5692 Remote Similarity NPC272396
0.5692 Remote Similarity NPC323401
0.5672 Remote Similarity NPC10262
0.5672 Remote Similarity NPC65832
0.5672 Remote Similarity NPC311668
0.5663 Remote Similarity NPC155670
0.5663 Remote Similarity NPC95478
0.5663 Remote Similarity NPC145748
0.5658 Remote Similarity NPC141325
0.5652 Remote Similarity NPC471129
0.5641 Remote Similarity NPC476130
0.5641 Remote Similarity NPC476324
0.5634 Remote Similarity NPC103130
0.5634 Remote Similarity NPC289691
0.5634 Remote Similarity NPC226453
0.5634 Remote Similarity NPC145658
0.5625 Remote Similarity NPC200550
0.5625 Remote Similarity NPC155156
0.5616 Remote Similarity NPC314221
0.5616 Remote Similarity NPC60424
0.5614 Remote Similarity NPC316217
0.5614 Remote Similarity NPC222792
0.5606 Remote Similarity NPC102815
0.5604 Remote Similarity NPC160066

  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 NPC190385 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 NPD9023 Clinical (unspecified phase)
0.8491 Intermediate Similarity NPD9017 Approved
0.8148 Intermediate Similarity NPD9018 Approved
0.7547 Intermediate Similarity NPD8798 Approved
0.75 Intermediate Similarity NPD8624 Approved
0.7273 Intermediate Similarity NPD8868 Approved
0.7193 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD8809 Approved
0.7018 Intermediate Similarity NPD8808 Approved
0.6897 Remote Similarity NPD9044 Approved
0.6786 Remote Similarity NPD8610 Approved
0.678 Remote Similarity NPD9212 Clinical (unspecified phase)
0.678 Remote Similarity NPD8871 Approved
0.678 Remote Similarity NPD8872 Phase 3
0.6727 Remote Similarity NPD8805 Approved
0.6727 Remote Similarity NPD8804 Approved
0.6724 Remote Similarity NPD8614 Approved
0.6667 Remote Similarity NPD8801 Approved
0.6667 Remote Similarity NPD9676 Phase 3
0.6667 Remote Similarity NPD9441 Phase 2
0.661 Remote Similarity NPD8946 Approved
0.661 Remote Similarity NPD8947 Approved
0.6557 Remote Similarity NPD8851 Phase 1
0.6557 Remote Similarity NPD8785 Approved
0.6552 Remote Similarity NPD8850 Approved
0.6552 Remote Similarity NPD8866 Approved
0.6552 Remote Similarity NPD8867 Approved
0.6508 Remote Similarity NPD8981 Clinical (unspecified phase)
0.6508 Remote Similarity NPD9454 Approved
0.6508 Remote Similarity NPD8980 Approved
0.6508 Remote Similarity NPD8979 Approved
0.6316 Remote Similarity NPD9019 Approved
0.6308 Remote Similarity NPD9433 Approved
0.6286 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6286 Remote Similarity NPD9421 Phase 1
0.6271 Remote Similarity NPD8973 Approved
0.6271 Remote Similarity NPD8972 Approved
0.625 Remote Similarity NPD8609 Approved
0.625 Remote Similarity NPD8217 Clinical (unspecified phase)
0.625 Remote Similarity NPD3733 Clinical (unspecified phase)
0.625 Remote Similarity NPD8216 Approved
0.6226 Remote Similarity NPD8211 Approved
0.6226 Remote Similarity NPD8210 Phase 3
0.6143 Remote Similarity NPD9201 Clinical (unspecified phase)
0.6066 Remote Similarity NPD9021 Approved
0.6066 Remote Similarity NPD8802 Approved
0.6066 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6061 Remote Similarity NPD9438 Approved
0.6061 Remote Similarity NPD9439 Approved
0.6061 Remote Similarity NPD8865 Approved
0.6056 Remote Similarity NPD8842 Clinical (unspecified phase)
0.6056 Remote Similarity NPD2263 Discontinued
0.6 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6 Remote Similarity NPD8623 Phase 1
0.5968 Remote Similarity NPD9025 Approved
0.5938 Remote Similarity NPD630 Approved
0.5938 Remote Similarity NPD631 Approved
0.5926 Remote Similarity NPD7643 Phase 1
0.5867 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5857 Remote Similarity NPD1151 Approved
0.5846 Remote Similarity NPD8971 Approved
0.5797 Remote Similarity NPD9014 Approved
0.5797 Remote Similarity NPD574 Approved
0.5789 Remote Similarity NPD9217 Clinical (unspecified phase)
0.5781 Remote Similarity NPD9204 Approved
0.5781 Remote Similarity NPD9205 Approved
0.5781 Remote Similarity NPD3215 Phase 1
0.5714 Remote Similarity NPD3214 Discontinued
0.5714 Remote Similarity NPD9225 Phase 3
0.5714 Remote Similarity NPD632 Discontinued
0.5714 Remote Similarity NPD575 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9226 Approved
0.5694 Remote Similarity NPD9442 Clinical (unspecified phase)
0.5692 Remote Similarity NPD9419 Clinical (unspecified phase)
0.5676 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5658 Remote Similarity NPD1147 Phase 2
0.5641 Remote Similarity NPD1453 Phase 1
0.5634 Remote Similarity NPD9045 Approved
0.5634 Remote Similarity NPD9047 Approved
0.5634 Remote Similarity NPD9048 Approved
0.5634 Remote Similarity NPD9046 Phase 3
0.5616 Remote Similarity NPD9231 Phase 3
0.5616 Remote Similarity NPD9232 Phase 2
0.5616 Remote Similarity NPD9233 Phase 3
0.5616 Remote Similarity NPD886 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