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Compound Detail

CHEMBL4579153

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COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579153
Phase Preclinical
Structure Type MOL
InChI Key QETWZQZUXAGMTQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.24
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O4S
MW 368.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.3 6.455 49.5 6
MV4-11
CHEMBL613835
 IC50 6.43 6.43 370.0 1
MOLM-13
CHEMBL3706572
 IC50 5.47 5.47 3369.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 49.5 nM 7.3 Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... 31789032
Bromodomain-containing protein 4 IC50 = 49.5 nM 7.3 Binding affinity to recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 ... 31767403
Bromodomain-containing protein 4 IC50 = 49.5 nM 7.3 Inhibition of BRD4 BD1 (unknown origin) 31767403
MV4-11 IC50 = 370.0 nM 6.43 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31767403
Bromodomain-containing protein 4 IC50 = 2479.0 nM 5.61 Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... 31789032
Bromodomain-containing protein 4 IC50 = 2470.0 nM 5.61 Binding affinity to recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460... 31767403
Bromodomain-containing protein 4 IC50 = 2479.0 nM 5.61 Inhibition of BRD4 BD2 (unknown origin) 31767403
MOLM-13 IC50 = 3369.0 nM 5.47 Antiproliferative activity against human MOLM13 cells assessed as reduction in c... 31767403

Literature References

PubMed DOI Target Context # Activities
31767403 10.1016/j.bmc.2019.115181 Bromodomain-containing protein 4 5
31789032 10.1021/acs.jmedchem.9b01010 Bromodomain-containing protein 4 3
31767403 10.1016/j.bmc.2019.115181 MV4-11 2
31789032 10.1021/acs.jmedchem.9b01010 Unchecked 1
31789032 10.1021/acs.jmedchem.9b01010 RAW264.7 1
31767403 10.1016/j.bmc.2019.115181 MOLM-13 1

Data from ChEMBL 36 via Core Engine