Structure

Physi-Chem Properties

Molecular Weight:  586.32
Volume:  606.883
LogP:  5.997
LogD:  3.06
LogS:  -3.303
# Rotatable Bonds:  18
TPSA:  106.97
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

MedChem Properties

QED Drug-Likeness Score:  0.126
Synthetic Accessibility Score:  5.532
Fsp3:  0.667
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.176
MDCK Permeability:  3.257204662077129e-05
Pgp-inhibitor:  0.628
Pgp-substrate:  0.032
Human Intestinal Absorption (HIA):  0.73
20% Bioavailability (F20%):  0.836
30% Bioavailability (F30%):  0.141

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.235
Plasma Protein Binding (PPB):  95.81233978271484%
Volume Distribution (VD):  2.25
Pgp-substrate:  8.52698802947998%

ADMET: Metabolism

CYP1A2-inhibitor:  0.02
CYP1A2-substrate:  0.094
CYP2C19-inhibitor:  0.062
CYP2C19-substrate:  0.066
CYP2C9-inhibitor:  0.355
CYP2C9-substrate:  0.951
CYP2D6-inhibitor:  0.022
CYP2D6-substrate:  0.068
CYP3A4-inhibitor:  0.076
CYP3A4-substrate:  0.038

ADMET: Excretion

Clearance (CL):  1.308
Half-life (T1/2):  0.617

ADMET: Toxicity

hERG Blockers:  0.055
Human Hepatotoxicity (H-HT):  0.496
Drug-inuced Liver Injury (DILI):  0.003
AMES Toxicity:  0.002
Rat Oral Acute Toxicity:  0.008
Maximum Recommended Daily Dose:  0.924
Skin Sensitization:  0.973
Carcinogencity:  0.183
Eye Corrosion:  0.41
Eye Irritation:  0.41
Respiratory Toxicity:  0.87

Download Data

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

  Natural Product: NPC149682

Natural Product ID:  NPC149682
Common Name*:   Z-Psdp
IUPAC Name:   [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
Synonyms:   Presqualene Diphosphate
Standard InCHIKey:  ATZKAUGGNMSCCY-VYCBRMPGSA-N
Standard InCHI:  InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
SMILES:  CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@]1(C)CC/C=C(C)/CCC=C(C)C)/C)/C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1213010
PubChem CID:   5280592
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001553] Triterpenoids

*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
NPT4698 Individual Protein Phospholipase D1 Homo sapiens IC50 > 1000.0 nM PMID[507976]
NPT2 Others Unspecified IC50 = 100000.0 nM PMID[507976]

☑ 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 NPC149682 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
0.7119 Intermediate Similarity NPC318549
0.7 Intermediate Similarity NPC62755
0.678 Remote Similarity NPC221379
0.6714 Remote Similarity NPC61503
0.6622 Remote Similarity NPC471662
0.6615 Remote Similarity NPC223604
0.6613 Remote Similarity NPC329773
0.6571 Remote Similarity NPC287744
0.6571 Remote Similarity NPC309300
0.6571 Remote Similarity NPC225415
0.6571 Remote Similarity NPC290367
0.6571 Remote Similarity NPC140233
0.6567 Remote Similarity NPC226848
0.6528 Remote Similarity NPC69649
0.6528 Remote Similarity NPC68703
0.6522 Remote Similarity NPC475251
0.65 Remote Similarity NPC210560
0.65 Remote Similarity NPC24824
0.65 Remote Similarity NPC165651
0.6479 Remote Similarity NPC477009
0.6479 Remote Similarity NPC238352
0.6471 Remote Similarity NPC122239
0.6471 Remote Similarity NPC475931
0.6471 Remote Similarity NPC5698
0.6447 Remote Similarity NPC471659
0.6429 Remote Similarity NPC211291
0.6429 Remote Similarity NPC133368
0.6418 Remote Similarity NPC52012
0.6389 Remote Similarity NPC286669
0.6389 Remote Similarity NPC222366
0.6389 Remote Similarity NPC476039
0.6389 Remote Similarity NPC149680
0.6377 Remote Similarity NPC252809
0.6377 Remote Similarity NPC323153
0.6364 Remote Similarity NPC281590
0.6364 Remote Similarity NPC474885
0.6324 Remote Similarity NPC10017
0.6316 Remote Similarity NPC329763
0.6301 Remote Similarity NPC114651
0.6301 Remote Similarity NPC197805
0.6286 Remote Similarity NPC210346
0.6282 Remote Similarity NPC268111
0.6269 Remote Similarity NPC252860
0.6267 Remote Similarity NPC34834
0.625 Remote Similarity NPC163678
0.625 Remote Similarity NPC19569
0.625 Remote Similarity NPC325869
0.6216 Remote Similarity NPC160209
0.6216 Remote Similarity NPC216460
0.6216 Remote Similarity NPC208999
0.6197 Remote Similarity NPC473759
0.6197 Remote Similarity NPC474155
0.6197 Remote Similarity NPC474480
0.6197 Remote Similarity NPC279200
0.619 Remote Similarity NPC234597
0.6184 Remote Similarity NPC167706
0.6184 Remote Similarity NPC242001
0.6184 Remote Similarity NPC471660
0.6176 Remote Similarity NPC11130
0.6164 Remote Similarity NPC272125
0.6143 Remote Similarity NPC66020
0.6143 Remote Similarity NPC99487
0.6133 Remote Similarity NPC471560
0.6133 Remote Similarity NPC22301
0.6119 Remote Similarity NPC148163
0.6119 Remote Similarity NPC67367
0.6119 Remote Similarity NPC130209
0.6119 Remote Similarity NPC148216
0.6111 Remote Similarity NPC469723
0.6111 Remote Similarity NPC107540
0.6104 Remote Similarity NPC471799
0.6104 Remote Similarity NPC474140
0.6104 Remote Similarity NPC68443
0.6094 Remote Similarity NPC182102
0.6094 Remote Similarity NPC26960
0.6094 Remote Similarity NPC289388
0.6087 Remote Similarity NPC155025
0.6087 Remote Similarity NPC181872
0.6081 Remote Similarity NPC73603
0.6081 Remote Similarity NPC477791
0.6081 Remote Similarity NPC136813
0.6081 Remote Similarity NPC472255
0.6081 Remote Similarity NPC259299
0.6081 Remote Similarity NPC472253
0.6076 Remote Similarity NPC274079
0.6076 Remote Similarity NPC477925
0.6076 Remote Similarity NPC471658
0.6061 Remote Similarity NPC165755
0.6061 Remote Similarity NPC474496
0.6056 Remote Similarity NPC274704
0.6053 Remote Similarity NPC145498
0.6029 Remote Similarity NPC48891
0.6027 Remote Similarity NPC308844
0.6026 Remote Similarity NPC471797
0.6026 Remote Similarity NPC476366
0.6026 Remote Similarity NPC78527
0.6026 Remote Similarity NPC91858
0.6026 Remote Similarity NPC306727
0.6026 Remote Similarity NPC477138
0.6026 Remote Similarity NPC27395
0.6026 Remote Similarity NPC243342
0.6026 Remote Similarity NPC329090
0.6026 Remote Similarity NPC201048
0.6 Remote Similarity NPC224532
0.6 Remote Similarity NPC214584
0.6 Remote Similarity NPC34019
0.6 Remote Similarity NPC477924
0.6 Remote Similarity NPC305698
0.6 Remote Similarity NPC244452
0.6 Remote Similarity NPC476945
0.6 Remote Similarity NPC26906
0.6 Remote Similarity NPC470040
0.6 Remote Similarity NPC476007
0.6 Remote Similarity NPC167527
0.6 Remote Similarity NPC32055
0.5972 Remote Similarity NPC473508
0.5972 Remote Similarity NPC283247
0.597 Remote Similarity NPC286752
0.5968 Remote Similarity NPC76976
0.5968 Remote Similarity NPC87439
0.5949 Remote Similarity NPC66566
0.5949 Remote Similarity NPC477923
0.5949 Remote Similarity NPC319090
0.5949 Remote Similarity NPC328104
0.5949 Remote Similarity NPC32832
0.5949 Remote Similarity NPC113639
0.5949 Remote Similarity NPC291503
0.5946 Remote Similarity NPC162309
0.5946 Remote Similarity NPC279434
0.5946 Remote Similarity NPC250977
0.5946 Remote Similarity NPC476406
0.5926 Remote Similarity NPC312328
0.5926 Remote Similarity NPC65897
0.5926 Remote Similarity NPC85346
0.5926 Remote Similarity NPC476314
0.5926 Remote Similarity NPC302041
0.5926 Remote Similarity NPC474005
0.5921 Remote Similarity NPC469677
0.5921 Remote Similarity NPC101622
0.5921 Remote Similarity NPC473893
0.5921 Remote Similarity NPC74722
0.5921 Remote Similarity NPC269877
0.5921 Remote Similarity NPC167272
0.5921 Remote Similarity NPC329989
0.5921 Remote Similarity NPC239373
0.5921 Remote Similarity NPC304690
0.5915 Remote Similarity NPC135648
0.5915 Remote Similarity NPC127824
0.5915 Remote Similarity NPC240506
0.5915 Remote Similarity NPC471081
0.5909 Remote Similarity NPC35519
0.5909 Remote Similarity NPC179169
0.5909 Remote Similarity NPC170167
0.5909 Remote Similarity NPC40417
0.5909 Remote Similarity NPC181255
0.5909 Remote Similarity NPC157781
0.5909 Remote Similarity NPC306195
0.5909 Remote Similarity NPC294358
0.5904 Remote Similarity NPC471661
0.5902 Remote Similarity NPC86538
0.5897 Remote Similarity NPC92909
0.5897 Remote Similarity NPC259049
0.5897 Remote Similarity NPC107783
0.5897 Remote Similarity NPC182717
0.5897 Remote Similarity NPC474743
0.5897 Remote Similarity NPC130665
0.5897 Remote Similarity NPC470237
0.5897 Remote Similarity NPC476709
0.589 Remote Similarity NPC300593
0.589 Remote Similarity NPC110241
0.5875 Remote Similarity NPC470749
0.5875 Remote Similarity NPC321381
0.5875 Remote Similarity NPC315261
0.5875 Remote Similarity NPC265588
0.5875 Remote Similarity NPC321016
0.5875 Remote Similarity NPC1973
0.5875 Remote Similarity NPC167873
0.5875 Remote Similarity NPC310643
0.5875 Remote Similarity NPC107059
0.5867 Remote Similarity NPC171225
0.5867 Remote Similarity NPC96962
0.5867 Remote Similarity NPC163290
0.5854 Remote Similarity NPC327674
0.5844 Remote Similarity NPC286154
0.5844 Remote Similarity NPC4299
0.5844 Remote Similarity NPC49422
0.5844 Remote Similarity NPC470041
0.5844 Remote Similarity NPC92801
0.5844 Remote Similarity NPC469660
0.5844 Remote Similarity NPC9161
0.5833 Remote Similarity NPC321867
0.5833 Remote Similarity NPC225342
0.5833 Remote Similarity NPC207007
0.5833 Remote Similarity NPC68679
0.5823 Remote Similarity NPC100334
0.5823 Remote Similarity NPC167049
0.5823 Remote Similarity NPC469691
0.5811 Remote Similarity NPC471200
0.5806 Remote Similarity NPC248411
0.5802 Remote Similarity NPC155986

  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 NPC149682 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
0.6522 Remote Similarity NPD6949 Clinical (unspecified phase)
0.6349 Remote Similarity NPD2268 Discontinued
0.6119 Remote Similarity NPD342 Phase 1
0.6026 Remote Similarity NPD6926 Approved
0.6026 Remote Similarity NPD6924 Approved
0.5932 Remote Similarity NPD1153 Clinical (unspecified phase)
0.5921 Remote Similarity NPD6922 Approved
0.5921 Remote Similarity NPD6923 Approved
0.5875 Remote Similarity NPD6933 Approved
0.5844 Remote Similarity NPD7143 Approved
0.5844 Remote Similarity NPD7144 Approved
0.5833 Remote Similarity NPD368 Approved
0.5783 Remote Similarity NPD7525 Registered
0.5769 Remote Similarity NPD7150 Approved
0.5769 Remote Similarity NPD7151 Approved
0.5769 Remote Similarity NPD7152 Approved
0.575 Remote Similarity NPD6942 Approved
0.575 Remote Similarity NPD7339 Approved
0.575 Remote Similarity NPD8264 Approved
0.5714 Remote Similarity NPD4265 Approved
0.5714 Remote Similarity NPD6902 Approved
0.5679 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5663 Remote Similarity NPD7645 Phase 2
0.5663 Remote Similarity NPD6929 Approved
0.561 Remote Similarity NPD5776 Phase 2
0.561 Remote Similarity NPD6925 Approved
0.561 Remote Similarity NPD6932 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