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Compound Detail

CHEMBL3824146

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COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3824146
Phase Preclinical
Structure Type MOL
InChI Key UIULTDHSORWSLL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.28
ALogP
5
HBA
0
HBD
43.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O3
MW 352.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 7.89 7.705 13.0 2
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 7.38 7.175 42.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.65 4.5825 22240.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 4.29 4.29 50857.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 13.0 nM 7.89 Inhibition of amino terminal GST tagged BRD9 (aa 130-259 residues) (unknown orig... 27376689
Bromodomain-containing protein 9 IC50 = 30.0 nM 7.52 Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichi... 26914985
Bromodomain-containing protein 7 IC50 = 42.0 nM 7.38 Inhibition of BRD7 (unknown origin) using histone H3 K9/14/18/23Ac (1-28) peptid... 27376689
Bromodomain-containing protein 7 IC50 = 108.0 nM 6.97 Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli usi... 26914985
Bromodomain-containing protein 4 IC50 = 22240.0 nM 4.65 Inhibition of BRD4 BD1 (unknown origin) using acetylated H4 K5/8/12/16 as substr... 27376689
Bromodomain-containing protein 4 IC50 = 23576.0 nM 4.63 Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli... 26914985
Bromodomain-containing protein 4 IC50 = 27330.0 nM 4.56 Inhibition of BRD4 BD2 (unknown origin) using acetylated H4 K5/8/12/16 as substr... 27376689
Bromodomain-containing protein 4 IC50 = 32432.0 nM 4.49 Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli... 26914985
Bromodomain-containing protein 2 IC50 = 50857.0 nM 4.29 Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli... 26914985

Literature References

PubMed DOI Target Context # Activities
27376689 10.1038/nchembio.2115 Unchecked 4
26914985 10.1021/acs.jmedchem.5b01865 Bromodomain-containing protein 4 2
27376689 10.1038/nchembio.2115 Bromodomain-containing protein 4 2
26914985 10.1021/acs.jmedchem.5b01865 Bromodomain-containing protein 9 1
26914985 10.1021/acs.jmedchem.5b01865 Bromodomain-containing protein 7 1
26914985 10.1021/acs.jmedchem.5b01865 Bromodomain-containing protein 2 1
27376689 10.1038/nchembio.2115 Bromodomain-containing protein 7 1
27376689 10.1038/nchembio.2115 Bromodomain-containing protein 9 1

Data from ChEMBL 36 via Core Engine