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Compound Detail

CHEMBL3823697

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COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823697
Phase Preclinical
Structure Type MOL
InChI Key GQTWFQWDINXZPP-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.75
ALogP
5
HBA
0
HBD
43.7
PSA (Ų)
0.85
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 C19H26N2O3
MW 330.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.18

Activity Summary

IC50 7 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 7.24 7.205 57.0 2
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 6.62 6.405 240.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.51 4.31 30652.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 4.48 4.48 33234.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 57.0 nM 7.24 Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichi... 26914985
Bromodomain-containing protein 9 IC50 = 67.0 nM 7.17 Inhibition of amino terminal GST tagged BRD9 (aa 130-259 residues) (unknown orig... 27376689
Bromodomain-containing protein 7 IC50 = 240.0 nM 6.62 Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli usi... 26914985
Bromodomain-containing protein 7 IC50 = 644.0 nM 6.19 Inhibition of BRD7 (unknown origin) using histone H3 K9/14/18/23Ac (1-28) peptid... 27376689
Bromodomain-containing protein 4 IC50 = 30652.0 nM 4.51 Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli... 26914985
Bromodomain-containing protein 2 IC50 = 33234.0 nM 4.48 Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli... 26914985
Bromodomain-containing protein 4 IC50 = 77990.0 nM 4.11 Inhibition of BRD4 BD1 (unknown origin) using acetylated H4 K5/8/12/16 as substr... 27376689

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