Structure

Physi-Chem Properties

Molecular Weight:  251.1
Volume:  226.656
LogP:  -1.888
LogD:  -0.772
LogS:  -1.629
# Rotatable Bonds:  3
TPSA:  120.04
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.542
Synthetic Accessibility Score:  4.278
Fsp3:  0.5
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.625
MDCK Permeability:  7.149453267629724e-06
Pgp-inhibitor:  0.001
Pgp-substrate:  0.963
Human Intestinal Absorption (HIA):  0.995
20% Bioavailability (F20%):  0.961
30% Bioavailability (F30%):  0.379

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.514
Plasma Protein Binding (PPB):  13.835746765136719%
Volume Distribution (VD):  0.925
Pgp-substrate:  82.30127716064453%

ADMET: Metabolism

CYP1A2-inhibitor:  0.035
CYP1A2-substrate:  0.204
CYP2C19-inhibitor:  0.031
CYP2C19-substrate:  0.06
CYP2C9-inhibitor:  0.003
CYP2C9-substrate:  0.132
CYP2D6-inhibitor:  0.008
CYP2D6-substrate:  0.069
CYP3A4-inhibitor:  0.01
CYP3A4-substrate:  0.089

ADMET: Excretion

Clearance (CL):  6.811
Half-life (T1/2):  0.937

ADMET: Toxicity

hERG Blockers:  0.025
Human Hepatotoxicity (H-HT):  0.939
Drug-inuced Liver Injury (DILI):  0.979
AMES Toxicity:  0.424
Rat Oral Acute Toxicity:  0.452
Maximum Recommended Daily Dose:  0.034
Skin Sensitization:  0.616
Carcinogencity:  0.248
Eye Corrosion:  0.003
Eye Irritation:  0.107
Respiratory Toxicity:  0.883

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

  Natural Product: NPC33996

Natural Product ID:  NPC33996
Common Name*:   [2-(6-Amino-Purin-9-Yl)-4-Hydroxymethyl-Oxetan-3-Yl]-Methanol
IUPAC Name:   [(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol
Synonyms:  
Standard InCHIKey:  LMJVXGOFWKVXAW-OXOINMOOSA-N
Standard InCHI:  InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
SMILES:  OC[C@@H]1[C@@H](CO)O[C@H]1n1cnc2c1ncnc2N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL116430
PubChem CID:   72214
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0001797] Imidazopyrimidines
        • [CHEMONTID:0000245] Purines and purine derivatives
          • [CHEMONTID:0002987] 6-aminopurines

*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
NPO1264 Bacillus megaterium Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[3025147]
NPO1264 Bacillus megaterium Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[4960152]
NPO1264 Bacillus megaterium Species Bacillaceae 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT25 Cell Line MT4 Homo sapiens IC50 = 4000.0 nM PMID[511228]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 Protective dose = 100.0 uM PMID[511229]

☑ 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 NPC33996 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
0.9462 High Similarity NPC129756
0.8955 High Similarity NPC317821
0.8955 High Similarity NPC161659
0.8955 High Similarity NPC209525
0.8832 High Similarity NPC107374
0.8832 High Similarity NPC156461
0.8832 High Similarity NPC21448
0.8824 High Similarity NPC229974
0.8824 High Similarity NPC314152
0.8768 High Similarity NPC189068
0.8768 High Similarity NPC164665
0.8705 High Similarity NPC219313
0.8705 High Similarity NPC309832
0.8705 High Similarity NPC269827
0.8511 High Similarity NPC121222
0.8462 Intermediate Similarity NPC185991
0.8462 Intermediate Similarity NPC85689
0.8462 Intermediate Similarity NPC211025
0.8451 Intermediate Similarity NPC136349
0.8403 Intermediate Similarity NPC321814
0.8403 Intermediate Similarity NPC472816
0.8392 Intermediate Similarity NPC150853
0.8345 Intermediate Similarity NPC130586
0.8345 Intermediate Similarity NPC212551
0.8345 Intermediate Similarity NPC302778
0.8345 Intermediate Similarity NPC164952
0.8333 Intermediate Similarity NPC161224
0.8299 Intermediate Similarity NPC239737
0.8288 Intermediate Similarity NPC174802
0.8276 Intermediate Similarity NPC328479
0.8231 Intermediate Similarity NPC224076
0.8176 Intermediate Similarity NPC226245
0.8176 Intermediate Similarity NPC316618
0.8151 Intermediate Similarity NPC207633
0.8054 Intermediate Similarity NPC93365
0.8 Intermediate Similarity NPC195140
0.7933 Intermediate Similarity NPC311197
0.7933 Intermediate Similarity NPC313754
0.7933 Intermediate Similarity NPC54320
0.7908 Intermediate Similarity NPC323091
0.7867 Intermediate Similarity NPC52238
0.7742 Intermediate Similarity NPC324484
0.773 Intermediate Similarity NPC320818
0.7692 Intermediate Similarity NPC325906
0.7688 Intermediate Similarity NPC189261
0.7625 Intermediate Similarity NPC313897
0.7595 Intermediate Similarity NPC290959
0.7595 Intermediate Similarity NPC326082
0.758 Intermediate Similarity NPC261595
0.7532 Intermediate Similarity NPC324033
0.7532 Intermediate Similarity NPC321458
0.7516 Intermediate Similarity NPC326529
0.7469 Intermediate Similarity NPC319100
0.7469 Intermediate Similarity NPC324198
0.7394 Intermediate Similarity NPC57279
0.7344 Intermediate Similarity NPC476564
0.7254 Intermediate Similarity NPC246193
0.7244 Intermediate Similarity NPC87981
0.7244 Intermediate Similarity NPC174114
0.7241 Intermediate Similarity NPC61198
0.7172 Intermediate Similarity NPC262926
0.7153 Intermediate Similarity NPC327579
0.7133 Intermediate Similarity NPC104011
0.7101 Intermediate Similarity NPC24589
0.7097 Intermediate Similarity NPC321052
0.7076 Intermediate Similarity NPC282458
0.7076 Intermediate Similarity NPC78941
0.7068 Intermediate Similarity NPC4837
0.7068 Intermediate Similarity NPC312187
0.7027 Intermediate Similarity NPC30326
0.6986 Remote Similarity NPC319221
0.6974 Remote Similarity NPC274384
0.6974 Remote Similarity NPC89147
0.6918 Remote Similarity NPC324009
0.6908 Remote Similarity NPC251233
0.6908 Remote Similarity NPC211820
0.6901 Remote Similarity NPC248007
0.6887 Remote Similarity NPC186619
0.6879 Remote Similarity NPC313514
0.6863 Remote Similarity NPC177169
0.6829 Remote Similarity NPC33382
0.6818 Remote Similarity NPC232408
0.6818 Remote Similarity NPC64705
0.6818 Remote Similarity NPC18335
0.6797 Remote Similarity NPC318590
0.6792 Remote Similarity NPC472834
0.6788 Remote Similarity NPC125659
0.6788 Remote Similarity NPC168702
0.6753 Remote Similarity NPC317746
0.6752 Remote Similarity NPC326694
0.6732 Remote Similarity NPC315642
0.6732 Remote Similarity NPC74306
0.6707 Remote Similarity NPC222174
0.6703 Remote Similarity NPC276373
0.669 Remote Similarity NPC139776
0.6667 Remote Similarity NPC287876
0.6667 Remote Similarity NPC5802
0.663 Remote Similarity NPC157821
0.6599 Remote Similarity NPC14330
0.6536 Remote Similarity NPC296437
0.6525 Remote Similarity NPC68938
0.6494 Remote Similarity NPC470266
0.6485 Remote Similarity NPC321393
0.6474 Remote Similarity NPC217656
0.6446 Remote Similarity NPC14590
0.6433 Remote Similarity NPC89139
0.641 Remote Similarity NPC476433
0.641 Remote Similarity NPC476528
0.637 Remote Similarity NPC109322
0.6369 Remote Similarity NPC476522
0.6369 Remote Similarity NPC474986
0.6369 Remote Similarity NPC476013
0.6369 Remote Similarity NPC476520
0.6352 Remote Similarity NPC476408
0.6341 Remote Similarity NPC472833
0.6329 Remote Similarity NPC476521
0.6312 Remote Similarity NPC244700
0.6296 Remote Similarity NPC476561
0.6294 Remote Similarity NPC189314
0.6244 Remote Similarity NPC250178
0.6228 Remote Similarity NPC18308
0.6228 Remote Similarity NPC472832
0.6197 Remote Similarity NPC313547
0.619 Remote Similarity NPC5707
0.6171 Remote Similarity NPC164845
0.6111 Remote Similarity NPC265111
0.6087 Remote Similarity NPC476099
0.6067 Remote Similarity NPC473585
0.6029 Remote Similarity NPC107160
0.6 Remote Similarity NPC180493
0.5971 Remote Similarity NPC476562
0.5942 Remote Similarity NPC160666
0.5938 Remote Similarity NPC103388
0.5929 Remote Similarity NPC119133
0.5903 Remote Similarity NPC256849
0.5874 Remote Similarity NPC47936
0.5857 Remote Similarity NPC158055
0.5797 Remote Similarity NPC293163
0.5793 Remote Similarity NPC303899
0.5789 Remote Similarity NPC21461
0.5786 Remote Similarity NPC59314
0.5714 Remote Similarity NPC63433
0.5685 Remote Similarity NPC41958
0.5679 Remote Similarity NPC76544
0.5679 Remote Similarity NPC167285
0.5679 Remote Similarity NPC226184
0.5674 Remote Similarity NPC10466
0.5667 Remote Similarity NPC252603
0.5655 Remote Similarity NPC329046
0.5646 Remote Similarity NPC327613
0.5638 Remote Similarity NPC278549
0.5625 Remote Similarity NPC75131
0.5608 Remote Similarity NPC148385

  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 NPC33996 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
0.8832 High Similarity NPD250 Approved
0.8832 High Similarity NPD249 Approved
0.8824 High Similarity NPD185 Approved
0.8705 High Similarity NPD186 Discovery
0.8705 High Similarity NPD195 Approved
0.8696 High Similarity NPD166 Approved
0.8676 High Similarity NPD193 Suspended
0.8462 Intermediate Similarity NPD283 Approved
0.8451 Intermediate Similarity NPD548 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD248 Discontinued
0.8345 Intermediate Similarity NPD1369 Phase 2
0.8345 Intermediate Similarity NPD1750 Clinical (unspecified phase)
0.8345 Intermediate Similarity NPD338 Approved
0.8345 Intermediate Similarity NPD3107 Discontinued
0.8345 Intermediate Similarity NPD242 Approved
0.8288 Intermediate Similarity NPD339 Approved
0.8231 Intermediate Similarity NPD169 Phase 2
0.8176 Intermediate Similarity NPD2646 Discontinued
0.8176 Intermediate Similarity NPD1732 Phase 3
0.8176 Intermediate Similarity NPD2624 Phase 2
0.8105 Intermediate Similarity NPD2647 Phase 3
0.8054 Intermediate Similarity NPD546 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD216 Approved
0.7933 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD219 Phase 3
0.7933 Intermediate Similarity NPD217 Approved
0.7933 Intermediate Similarity NPD218 Approved
0.7852 Intermediate Similarity NPD214 Approved
0.7852 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD5666 Phase 2
0.781 Intermediate Similarity NPD9633 Phase 3
0.7721 Intermediate Similarity NPD9408 Phase 3
0.7692 Intermediate Similarity NPD1777 Approved
0.7692 Intermediate Similarity NPD1776 Approved
0.7692 Intermediate Similarity NPD7988 Suspended
0.758 Intermediate Similarity NPD247 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD516 Clinical (unspecified phase)
0.7469 Intermediate Similarity NPD4171 Clinical (unspecified phase)
0.7439 Intermediate Similarity NPD4716 Approved
0.7432 Intermediate Similarity NPD7158 Phase 1
0.7425 Intermediate Similarity NPD5684 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD5683 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD5682 Phase 3
0.7423 Intermediate Similarity NPD1412 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD4744 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD9632 Phase 3
0.7321 Intermediate Similarity NPD6417 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD1692 Approved
0.7279 Intermediate Similarity NPD307 Approved
0.7278 Intermediate Similarity NPD3083 Approved
0.7241 Intermediate Similarity NPD252 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD9606 Approved
0.7162 Intermediate Similarity NPD3695 Approved
0.7162 Intermediate Similarity NPD3696 Approved
0.7153 Intermediate Similarity NPD9607 Approved
0.7086 Intermediate Similarity NPD171 Discontinued
0.7078 Intermediate Similarity NPD3708 Phase 2
0.7055 Intermediate Similarity NPD194 Clinical (unspecified phase)
0.7047 Intermediate Similarity NPD549 Approved
0.7035 Intermediate Similarity NPD2632 Approved
0.7035 Intermediate Similarity NPD2631 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD2630 Approved
0.6985 Remote Similarity NPD9374 Approved
0.6963 Remote Similarity NPD9373 Approved
0.6908 Remote Similarity NPD4240 Approved
0.6901 Remote Similarity NPD9084 Phase 2
0.6887 Remote Similarity NPD1431 Approved
0.6887 Remote Similarity NPD1430 Approved
0.6879 Remote Similarity NPD7138 Phase 2
0.6879 Remote Similarity NPD231 Clinical (unspecified phase)
0.6879 Remote Similarity NPD536 Clinical (unspecified phase)
0.6871 Remote Similarity NPD1058 Discontinued
0.6818 Remote Similarity NPD8836 Approved
0.6803 Remote Similarity NPD547 Clinical (unspecified phase)
0.6735 Remote Similarity NPD282 Approved
0.6732 Remote Similarity NPD582 Approved
0.671 Remote Similarity NPD1730 Discontinued
0.6689 Remote Similarity NPD1808 Phase 1
0.6689 Remote Similarity NPD545 Clinical (unspecified phase)
0.6685 Remote Similarity NPD2965 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6649 Remote Similarity NPD2877 Clinical (unspecified phase)
0.6649 Remote Similarity NPD2876 Phase 3
0.6644 Remote Similarity NPD9083 Clinical (unspecified phase)
0.6578 Remote Similarity NPD2824 Phase 2
0.6564 Remote Similarity NPD4074 Clinical (unspecified phase)
0.6556 Remote Similarity NPD1121 Approved
0.6556 Remote Similarity NPD1120 Approved
0.6541 Remote Similarity NPD3085 Phase 1
0.6517 Remote Similarity NPD4054 Clinical (unspecified phase)
0.6507 Remote Similarity NPD281 Approved
0.65 Remote Similarity NPD3086 Phase 3
0.649 Remote Similarity NPD9484 Clinical (unspecified phase)
0.649 Remote Similarity NPD1119 Phase 2
0.6474 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1816 Clinical (unspecified phase)
0.6463 Remote Similarity NPD515 Phase 1
0.6452 Remote Similarity NPD2253 Discontinued
0.644 Remote Similarity NPD2902 Phase 2
0.644 Remote Similarity NPD2903 Clinical (unspecified phase)
0.6419 Remote Similarity NPD1127 Approved
0.6419 Remote Similarity NPD1128 Approved
0.6415 Remote Similarity NPD775 Approved
0.6408 Remote Similarity NPD1368 Approved
0.6407 Remote Similarity NPD527 Clinical (unspecified phase)
0.6403 Remote Similarity NPD9375 Discontinued
0.6398 Remote Similarity NPD353 Discontinued
0.6389 Remote Similarity NPD9409 Discontinued
0.6383 Remote Similarity NPD9584 Phase 2
0.6358 Remote Similarity NPD9605 Phase 3
0.6324 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6316 Remote Similarity NPD209 Clinical (unspecified phase)
0.6294 Remote Similarity NPD8831 Approved
0.6294 Remote Similarity NPD8833 Approved
0.6259 Remote Similarity NPD798 Discontinued
0.6258 Remote Similarity NPD799 Phase 1
0.6257 Remote Similarity NPD1063 Phase 2
0.625 Remote Similarity NPD7531 Clinical (unspecified phase)
0.625 Remote Similarity NPD4495 Phase 1
0.6207 Remote Similarity NPD580 Discontinued
0.619 Remote Similarity NPD8830 Phase 3
0.6188 Remote Similarity NPD207 Discontinued
0.6154 Remote Similarity NPD2593 Clinical (unspecified phase)
0.6154 Remote Similarity NPD757 Phase 3
0.6138 Remote Similarity NPD578 Discontinued
0.6122 Remote Similarity NPD2221 Clinical (unspecified phase)
0.6101 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6099 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6098 Remote Similarity NPD7842 Phase 2
0.609 Remote Similarity NPD6112 Approved
0.6085 Remote Similarity NPD4459 Clinical (unspecified phase)
0.6085 Remote Similarity NPD4458 Phase 2
0.6076 Remote Similarity NPD1118 Discontinued
0.6061 Remote Similarity NPD5080 Phase 2
0.6027 Remote Similarity NPD9360 Approved
0.6026 Remote Similarity NPD535 Approved
0.601 Remote Similarity NPD5079 Phase 2
0.6 Remote Similarity NPD78 Approved
0.6 Remote Similarity NPD9544 Approved
0.5987 Remote Similarity NPD1356 Approved
0.5987 Remote Similarity NPD1354 Approved
0.5987 Remote Similarity NPD1355 Clinical (unspecified phase)
0.5969 Remote Similarity NPD5486 Discontinued
0.5933 Remote Similarity NPD7502 Clinical (unspecified phase)
0.5929 Remote Similarity NPD9291 Approved
0.5921 Remote Similarity NPD1085 Approved
0.5921 Remote Similarity NPD1775 Approved
0.5903 Remote Similarity NPD9358 Approved
0.5903 Remote Similarity NPD9359 Approved
0.5894 Remote Similarity NPD579 Clinical (unspecified phase)
0.5886 Remote Similarity NPD9550 Approved
0.5886 Remote Similarity NPD9551 Approved
0.5876 Remote Similarity NPD5458 Discontinued
0.5864 Remote Similarity NPD9704 Approved
0.5857 Remote Similarity NPD6840 Approved
0.5787 Remote Similarity NPD4089 Clinical (unspecified phase)
0.5786 Remote Similarity NPD8837 Clinical (unspecified phase)
0.5762 Remote Similarity NPD4262 Discontinued
0.573 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9366 Approved
0.5707 Remote Similarity NPD2457 Phase 2
0.5707 Remote Similarity NPD2456 Phase 2
0.5705 Remote Similarity NPD237 Clinical (unspecified phase)
0.5704 Remote Similarity NPD9415 Clinical (unspecified phase)
0.5685 Remote Similarity NPD796 Phase 2
0.5673 Remote Similarity NPD1017 Clinical (unspecified phase)
0.5667 Remote Similarity NPD76 Approved
0.5667 Remote Similarity NPD9292 Approved
0.5667 Remote Similarity NPD9288 Approved
0.5667 Remote Similarity NPD9289 Approved
0.5662 Remote Similarity NPD8250 Phase 2
0.5658 Remote Similarity NPD306 Approved
0.5645 Remote Similarity NPD2591 Phase 2
0.5629 Remote Similarity NPD9290 Approved
0.5618 Remote Similarity NPD9582 Phase 3
0.561 Remote Similarity NPD4555 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