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Compound Detail

CHEMBL3098862

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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098862
Phase Preclinical
Structure Type MOL
InChI Key DOUMFZQKYFQNTF-GIZXNFQBSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
1.76
ALogP
7
HBA
5
HBD
144.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.13

Activity Summary

IC50 2 meas. best 4.7
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase
CHEMBL3108635
 Ki 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20100.0 1
Arginase
CHEMBL3108635
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase Ki = 1300.0 nM 5.89 Inhibition of Leishmania amazonensis Arginase assessed as inhibition constant 37257213
Unchecked IC50 = 20100.0 nM 4.7 Inhibition of Streptococcus mutans OMZ65 recombinant sortase A delta-40 mutant u... 24360605
Arginase IC50 = 28000.0 nM 4.55 Inhibition of Leishmania amazonensis Arginase 37257213

Literature References

PubMed DOI Target Context # Activities
37257213 10.1016/j.ejmech.2023.115471 Arginase 2
24360605 10.1016/j.bmcl.2013.12.006 Unchecked 1

Data from ChEMBL 36 via Core Engine