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Compound Detail

CHEMBL5269534

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Cc1nc2cc(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269534
Phase Preclinical
Structure Type MOL
InChI Key JYIXUQWYRALHAH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.37
ALogP
5
HBA
1
HBD
89.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F2N2O4S
MW 442.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.4 5.4 3974.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 3974.0 nM 5.4 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36599264

Literature References

PubMed DOI Target Context # Activities
36599264 10.1016/j.bmc.2022.117152 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine