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Compound Detail

CHEMBL4471728

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O=C(O)c1ccc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471728
Phase Preclinical
Structure Type MOL
InChI Key XVSRNQOQICIAGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
5.86
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11Cl2NO4S
MW 408.26
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 1200.0 nM 5.92 Inhibition of FTO (unknown origin) assessed as reduction in demethylation using ... -

Data from ChEMBL 36 via Core Engine