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Compound Detail

CHEMBL4456011

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CCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccccc5OC)c4c2)N(C)C3=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456011
Phase Preclinical
Structure Type MOL
InChI Key VQSCASYQNZDOTF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.51
ALogP
6
HBA
1
HBD
93.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O4S
MW 476.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.36 6.97 43.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 43.7 nM 7.36 Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... 31789032
Bromodomain-containing protein 4 IC50 = 265.6 nM 6.58 Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... 31789032

Literature References

PubMed DOI Target Context # Activities
31789032 10.1021/acs.jmedchem.9b01010 Bromodomain-containing protein 4 2
31789032 10.1021/acs.jmedchem.9b01010 Unchecked 1
31789032 10.1021/acs.jmedchem.9b01010 RAW264.7 1

Data from ChEMBL 36 via Core Engine