Structure

Physi-Chem Properties

Molecular Weight:  643.42
Volume:  663.009
LogP:  1.161
LogD:  1.591
LogS:  -3.457
# Rotatable Bonds:  25
TPSA:  223.26
# H-Bond Aceptor:  14
# H-Bond Donor:  8
# Rings:  0
# Heavy Atoms:  14

MedChem Properties

QED Drug-Likeness Score:  0.092
Synthetic Accessibility Score:  4.306
Fsp3:  0.806
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:  -6.877
MDCK Permeability:  3.303659468656406e-05
Pgp-inhibitor:  0.096
Pgp-substrate:  0.993
Human Intestinal Absorption (HIA):  0.906
20% Bioavailability (F20%):  0.989
30% Bioavailability (F30%):  0.359

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.052
Plasma Protein Binding (PPB):  22.47301483154297%
Volume Distribution (VD):  0.311
Pgp-substrate:  35.57392501831055%

ADMET: Metabolism

CYP1A2-inhibitor:  0.0
CYP1A2-substrate:  0.007
CYP2C19-inhibitor:  0.025
CYP2C19-substrate:  0.046
CYP2C9-inhibitor:  0.03
CYP2C9-substrate:  0.057
CYP2D6-inhibitor:  0.005
CYP2D6-substrate:  0.035
CYP3A4-inhibitor:  0.016
CYP3A4-substrate:  0.114

ADMET: Excretion

Clearance (CL):  4.301
Half-life (T1/2):  0.91

ADMET: Toxicity

hERG Blockers:  0.001
Human Hepatotoxicity (H-HT):  0.891
Drug-inuced Liver Injury (DILI):  0.152
AMES Toxicity:  0.01
Rat Oral Acute Toxicity:  0.003
Maximum Recommended Daily Dose:  0.028
Skin Sensitization:  0.234
Carcinogencity:  0.019
Eye Corrosion:  0.003
Eye Irritation:  0.008
Respiratory Toxicity:  0.216

Download Data

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

  Natural Product: NPC316242

Natural Product ID:  NPC316242
Common Name*:   Acetylpepstatin
IUPAC Name:   (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Synonyms:   Acetylpepstatin; N-Acetyl Pepstatin
Standard InCHIKey:  WKYBEGDEGRCZNF-LBTYKNIQSA-N
Standard InCHI:  InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
SMILES:  CC(C[C@@H]([C@H](CC(=N[C@H](C(=N[C@H]([C@H](CC(=O)O)O)CC(C)C)O)C)O)O)N=C([C@H](C(C)C)N=C([C@H](C(C)C)N=C(O)C)O)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL301728
PubChem CID:   5481345
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0001813] Peptidomimetics
        • [CHEMONTID:0002010] Hybrid peptides

*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
NPO33573 Streptomyces sp. ACT232 Species Streptomycetaceae Bacteria Deep-sea sediments Hatsu-shima, Sagami-Bay, Japan, at a depth of 1174 m 2001-DEC PMID[24960234]
NPO40168 Hypoestes aristata Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[32786879]

☑ 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
NPT609 Individual Protein Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 Ki = 20.0 nM PMID[518188]
NPT4312 Individual Protein Human rhinovirus A protease Human rhinovirus sp. Ki = 5.0 nM PMID[518188]
NPT609 Individual Protein Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 Ki = 20.0 nM PMID[518189]
NPT609 Individual Protein Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 Ki = 35.48 nM PMID[518190]
NPT609 Individual Protein Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 Log Kd = -7.71 n.a. PMID[518191]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 IC50 = 0.15 ug.mL-1 PMID[518193]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Inhibition = 100.0 % PMID[518193]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Ki = 1100.0 nM PMID[518194]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Kd = 8150.0 nM PMID[518195]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Kd = 759.0 nM PMID[518195]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Kd = 208.0 nM PMID[518195]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 Ki = 0.02 nM PMID[518196]
NPT5077 Individual Protein Cathepsin B Bos taurus IC50 = 17000.0 nM PMID[518198]
NPT202 Individual Protein Protease Human immunodeficiency virus 1 IC50 = 240.0 nM PMID[518199]
NPT2 Others Unspecified Inhibition = 98.47 % PMID[518192]
NPT2 Others Unspecified IC50 = 11.0 nM PMID[518198]

☑ 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 NPC316242 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
0.9861 High Similarity NPC315131
0.9861 High Similarity NPC315535
0.9861 High Similarity NPC478017
0.8571 High Similarity NPC473984
0.7952 Intermediate Similarity NPC227051
0.7922 Intermediate Similarity NPC43219
0.7831 Intermediate Similarity NPC95478
0.7831 Intermediate Similarity NPC145748
0.7831 Intermediate Similarity NPC155670
0.7821 Intermediate Similarity NPC86064
0.7763 Intermediate Similarity NPC478256
0.7711 Intermediate Similarity NPC477730
0.7701 Intermediate Similarity NPC477729
0.7632 Intermediate Similarity NPC473985
0.7632 Intermediate Similarity NPC474299
0.7632 Intermediate Similarity NPC475808
0.7632 Intermediate Similarity NPC28348
0.7632 Intermediate Similarity NPC474298
0.7356 Intermediate Similarity NPC477728
0.7294 Intermediate Similarity NPC47135
0.7191 Intermediate Similarity NPC193386
0.7059 Intermediate Similarity NPC314466
0.7051 Intermediate Similarity NPC470110
0.6962 Remote Similarity NPC472579
0.6957 Remote Similarity NPC315237
0.6923 Remote Similarity NPC470109
0.6914 Remote Similarity NPC477643
0.6914 Remote Similarity NPC477641
0.6914 Remote Similarity NPC320865
0.6875 Remote Similarity NPC476285
0.6867 Remote Similarity NPC476130
0.6867 Remote Similarity NPC476324
0.6842 Remote Similarity NPC134504
0.6842 Remote Similarity NPC47076
0.6835 Remote Similarity NPC195165
0.6829 Remote Similarity NPC138435
0.6795 Remote Similarity NPC470108
0.6786 Remote Similarity NPC472594
0.6757 Remote Similarity NPC472578
0.6707 Remote Similarity NPC474403
0.6707 Remote Similarity NPC141325
0.6667 Remote Similarity NPC477642
0.6667 Remote Similarity NPC476291
0.6602 Remote Similarity NPC329305
0.6596 Remote Similarity NPC270005
0.6596 Remote Similarity NPC208537
0.6585 Remote Similarity NPC477200
0.6582 Remote Similarity NPC326651
0.6582 Remote Similarity NPC325117
0.6582 Remote Similarity NPC322319
0.6548 Remote Similarity NPC472595
0.6543 Remote Similarity NPC314273
0.6543 Remote Similarity NPC193280
0.6531 Remote Similarity NPC220234
0.6517 Remote Similarity NPC474312
0.6505 Remote Similarity NPC67009
0.6456 Remote Similarity NPC314103
0.6447 Remote Similarity NPC327748
0.6447 Remote Similarity NPC321468
0.6444 Remote Similarity NPC320936
0.6438 Remote Similarity NPC270041
0.64 Remote Similarity NPC317147
0.6389 Remote Similarity NPC322946
0.6383 Remote Similarity NPC159369
0.6383 Remote Similarity NPC39290
0.6375 Remote Similarity NPC476330
0.6364 Remote Similarity NPC234542
0.6364 Remote Similarity NPC329564
0.6364 Remote Similarity NPC327170
0.6364 Remote Similarity NPC470363
0.6354 Remote Similarity NPC226513
0.6339 Remote Similarity NPC478016
0.6339 Remote Similarity NPC478015
0.6339 Remote Similarity NPC478014
0.6338 Remote Similarity NPC80350
0.6337 Remote Similarity NPC124554
0.6337 Remote Similarity NPC301148
0.6337 Remote Similarity NPC5864
0.6329 Remote Similarity NPC474552
0.6322 Remote Similarity NPC37681
0.63 Remote Similarity NPC473224
0.6296 Remote Similarity NPC50694
0.6277 Remote Similarity NPC322966
0.6275 Remote Similarity NPC198344
0.625 Remote Similarity NPC314858
0.625 Remote Similarity NPC200085
0.625 Remote Similarity NPC51695
0.625 Remote Similarity NPC253703
0.625 Remote Similarity NPC90904
0.6235 Remote Similarity NPC476248
0.6234 Remote Similarity NPC317143
0.6234 Remote Similarity NPC316826
0.6234 Remote Similarity NPC320598
0.6234 Remote Similarity NPC254541
0.6214 Remote Similarity NPC74035
0.6214 Remote Similarity NPC124549
0.6207 Remote Similarity NPC330017
0.6203 Remote Similarity NPC327252
0.6203 Remote Similarity NPC145627
0.6196 Remote Similarity NPC277918
0.619 Remote Similarity NPC475150
0.6184 Remote Similarity NPC318260
0.6182 Remote Similarity NPC201968
0.618 Remote Similarity NPC474702
0.6173 Remote Similarity NPC474402
0.6154 Remote Similarity NPC475821
0.6132 Remote Similarity NPC473578
0.6125 Remote Similarity NPC145658
0.6122 Remote Similarity NPC470283
0.6118 Remote Similarity NPC315897
0.6105 Remote Similarity NPC292345
0.6104 Remote Similarity NPC176164
0.6104 Remote Similarity NPC189301
0.6081 Remote Similarity NPC137327
0.6076 Remote Similarity NPC477644
0.6071 Remote Similarity NPC477237
0.6058 Remote Similarity NPC14537
0.6044 Remote Similarity NPC84128
0.6044 Remote Similarity NPC53858
0.6038 Remote Similarity NPC171734
0.6027 Remote Similarity NPC319110
0.6027 Remote Similarity NPC329181
0.6026 Remote Similarity NPC321536
0.6024 Remote Similarity NPC469925
0.6022 Remote Similarity NPC476523
0.6019 Remote Similarity NPC227622
0.6 Remote Similarity NPC471645
0.6 Remote Similarity NPC473252
0.5972 Remote Similarity NPC200618
0.5972 Remote Similarity NPC131770
0.5965 Remote Similarity NPC477238
0.5963 Remote Similarity NPC469865
0.5952 Remote Similarity NPC126779
0.5952 Remote Similarity NPC319007
0.5949 Remote Similarity NPC472019
0.5949 Remote Similarity NPC226602
0.5949 Remote Similarity NPC471129
0.5949 Remote Similarity NPC472020
0.5949 Remote Similarity NPC143722
0.5943 Remote Similarity NPC475800
0.5921 Remote Similarity NPC322573
0.5914 Remote Similarity NPC472351
0.5914 Remote Similarity NPC323180
0.5904 Remote Similarity NPC118524
0.5889 Remote Similarity NPC469492
0.5876 Remote Similarity NPC474593
0.5876 Remote Similarity NPC475801
0.5875 Remote Similarity NPC472021
0.5872 Remote Similarity NPC476875
0.5867 Remote Similarity NPC263065
0.5867 Remote Similarity NPC189178
0.5865 Remote Similarity NPC325339
0.5865 Remote Similarity NPC72401
0.5854 Remote Similarity NPC41429
0.5851 Remote Similarity NPC175419
0.5849 Remote Similarity NPC475918
0.5842 Remote Similarity NPC473597
0.5833 Remote Similarity NPC21844
0.5833 Remote Similarity NPC474725
0.5833 Remote Similarity NPC328497
0.5833 Remote Similarity NPC319709
0.5833 Remote Similarity NPC306696
0.5833 Remote Similarity NPC324004
0.5833 Remote Similarity NPC289484
0.5825 Remote Similarity NPC233932
0.5824 Remote Similarity NPC469517
0.5823 Remote Similarity NPC473599
0.5816 Remote Similarity NPC474576
0.5814 Remote Similarity NPC470268
0.5814 Remote Similarity NPC169976
0.5814 Remote Similarity NPC126366
0.5814 Remote Similarity NPC170963
0.5814 Remote Similarity NPC324165
0.5814 Remote Similarity NPC306973
0.5814 Remote Similarity NPC114640
0.5814 Remote Similarity NPC33267
0.581 Remote Similarity NPC476877
0.581 Remote Similarity NPC474563
0.5802 Remote Similarity NPC469923
0.5794 Remote Similarity NPC137453
0.5789 Remote Similarity NPC316889
0.5789 Remote Similarity NPC321118
0.5778 Remote Similarity NPC474003
0.5778 Remote Similarity NPC191774
0.5773 Remote Similarity NPC470284
0.5769 Remote Similarity NPC188453
0.5769 Remote Similarity NPC42320
0.5765 Remote Similarity NPC474812
0.5761 Remote Similarity NPC475542
0.5761 Remote Similarity NPC23984
0.5758 Remote Similarity NPC471098
0.5758 Remote Similarity NPC62263
0.5758 Remote Similarity NPC173763
0.5755 Remote Similarity NPC128303
0.5755 Remote Similarity NPC472616
0.5755 Remote Similarity NPC323720
0.5753 Remote Similarity NPC477878
0.5753 Remote Similarity NPC324793
0.5753 Remote Similarity NPC106872
0.5747 Remote Similarity NPC55274

  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 NPC316242 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
0.9861 High Similarity NPD7918 Clinical (unspecified phase)
0.9861 High Similarity NPD7917 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD7345 Approved
0.7143 Intermediate Similarity NPD2263 Discontinued
0.7125 Intermediate Similarity NPD6944 Clinical (unspecified phase)
0.6914 Remote Similarity NPD2256 Clinical (unspecified phase)
0.6854 Remote Similarity NPD619 Phase 3
0.6809 Remote Similarity NPD8394 Approved
0.6786 Remote Similarity NPD2689 Clinical (unspecified phase)
0.675 Remote Similarity NPD3724 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4228 Discovery
0.663 Remote Similarity NPD4264 Clinical (unspecified phase)
0.6512 Remote Similarity NPD3160 Suspended
0.6506 Remote Similarity NPD3187 Discontinued
0.6471 Remote Similarity NPD2257 Approved
0.6471 Remote Similarity NPD1453 Phase 1
0.6442 Remote Similarity NPD8305 Approved
0.6442 Remote Similarity NPD8306 Approved
0.6408 Remote Similarity NPD1829 Clinical (unspecified phase)
0.6408 Remote Similarity NPD1827 Clinical (unspecified phase)
0.6408 Remote Similarity NPD1828 Approved
0.6404 Remote Similarity NPD1448 Clinical (unspecified phase)
0.6389 Remote Similarity NPD9441 Phase 2
0.6383 Remote Similarity NPD3716 Discontinued
0.6351 Remote Similarity NPD3729 Clinical (unspecified phase)
0.631 Remote Similarity NPD1147 Phase 2
0.6282 Remote Similarity NPD574 Approved
0.6226 Remote Similarity NPD6421 Discontinued
0.6204 Remote Similarity NPD8298 Phase 2
0.6203 Remote Similarity NPD575 Clinical (unspecified phase)
0.619 Remote Similarity NPD9446 Approved
0.6139 Remote Similarity NPD8418 Phase 2
0.6118 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6105 Remote Similarity NPD618 Clinical (unspecified phase)
0.6098 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6095 Remote Similarity NPD8140 Approved
0.6095 Remote Similarity NPD8307 Discontinued
0.6082 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6049 Remote Similarity NPD7909 Approved
0.6049 Remote Similarity NPD1831 Phase 3
0.602 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6019 Remote Similarity NPD8138 Approved
0.6019 Remote Similarity NPD8084 Approved
0.6019 Remote Similarity NPD8086 Approved
0.6019 Remote Similarity NPD8082 Approved
0.6019 Remote Similarity NPD8139 Approved
0.6019 Remote Similarity NPD8083 Approved
0.6019 Remote Similarity NPD8085 Approved
0.5981 Remote Similarity NPD6941 Approved
0.5979 Remote Similarity NPD4780 Clinical (unspecified phase)
0.5978 Remote Similarity NPD7643 Phase 1
0.5962 Remote Similarity NPD8275 Approved
0.5962 Remote Similarity NPD8276 Approved
0.596 Remote Similarity NPD573 Clinical (unspecified phase)
0.5957 Remote Similarity NPD3723 Clinical (unspecified phase)
0.5952 Remote Similarity NPD4242 Approved
0.5949 Remote Similarity NPD3198 Approved
0.5934 Remote Similarity NPD612 Discontinued
0.5926 Remote Similarity NPD8087 Discontinued
0.5905 Remote Similarity NPD8081 Approved
0.5904 Remote Similarity NPD9421 Phase 1
0.59 Remote Similarity NPD7841 Clinical (unspecified phase)
0.5897 Remote Similarity NPD9433 Approved
0.5889 Remote Similarity NPD3732 Approved
0.5867 Remote Similarity NPD9205 Approved
0.5867 Remote Similarity NPD9204 Approved
0.5856 Remote Similarity NPD7915 Approved
0.5856 Remote Similarity NPD7916 Approved
0.5849 Remote Similarity NPD8393 Approved
0.5842 Remote Similarity NPD6428 Approved
0.5833 Remote Similarity NPD4241 Registered
0.5833 Remote Similarity NPD3211 Approved
0.5802 Remote Similarity NPD9676 Phase 3
0.5789 Remote Similarity NPD7760 Phase 2
0.5789 Remote Similarity NPD7759 Phase 2
0.578 Remote Similarity NPD6420 Discontinued
0.5778 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5745 Remote Similarity NPD3733 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7139 Approved
0.5714 Remote Similarity NPD7140 Approved
0.5714 Remote Similarity NPD3728 Approved
0.5714 Remote Similarity NPD5380 Approved
0.5714 Remote Similarity NPD3730 Approved
0.5714 Remote Similarity NPD375 Phase 2
0.57 Remote Similarity NPD1447 Phase 3
0.57 Remote Similarity NPD1446 Phase 3
0.5698 Remote Similarity NPD2696 Approved
0.5698 Remote Similarity NPD2695 Approved
0.5698 Remote Similarity NPD2697 Approved
0.5698 Remote Similarity NPD2694 Approved
0.5698 Remote Similarity NPD8277 Approved
0.5696 Remote Similarity NPD9661 Approved
0.5694 Remote Similarity NPD1152 Phase 2
0.5688 Remote Similarity NPD6413 Approved
0.5679 Remote Similarity NPD9656 Approved
0.567 Remote Similarity NPD4759 Clinical (unspecified phase)
0.5657 Remote Similarity NPD4261 Phase 1
0.5648 Remote Similarity NPD8175 Discontinued
0.5641 Remote Similarity NPD9659 Approved
0.5641 Remote Similarity NPD9454 Approved
0.5638 Remote Similarity NPD4829 Discontinued
0.5632 Remote Similarity NPD2262 Clinical (unspecified phase)
0.5631 Remote Similarity NPD8038 Phase 2
0.56 Remote Similarity NPD9226 Approved
0.56 Remote Similarity NPD9225 Phase 3

  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