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Compound Detail

CHEMBL5286608

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C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286608
Phase Preclinical
Structure Type MOL
InChI Key HCKOJNDQXGXWSS-SNAWJCMRSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.80
ALogP
3
HBA
2
HBD
58.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O2
MW 322.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.14

Activity Summary

IC50 6 meas. best 7.77
EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 7.77 7.525 17.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 6.62 6.62 240.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.48 5.345 3300.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 5.33 5.33 4700.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 17.0 nM 7.77 IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag ep... -
Bromodomain-containing protein 9 IC50 = 53.0 nM 7.28 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 9 EC50 = 240.0 nM 6.62 Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) ex... 28606761
Bromodomain-containing protein 4 IC50 = 3300.0 nM 5.48 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Chromatin remodeling regulator CECR2 IC50 = 4700.0 nM 5.33 Displacement of biotinylated small-molecule ligand from recombinant His-tagged C... 28606761
Transcription initiation factor TFIID subunit 1 IC50 = 5500.0 nM 5.26 Displacement of biotinylated small-molecule ligand from recombinant His-tagged T... 28606761
Bromodomain-containing protein 4 IC50 = 6100.0 nM 5.21 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761

Literature References

PubMed DOI Target Context # Activities
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 9 2
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 4 2
28606761 10.1016/j.bmcl.2017.05.063 BRD4/BRD9 2
28606761 10.1016/j.bmcl.2017.05.063 Unchecked 2
28606761 10.1016/j.bmcl.2017.05.063 Chromatin remodeling regulator CECR2 1
28606761 10.1016/j.bmcl.2017.05.063 Transcription initiation factor TFIID subunit 1 1

Data from ChEMBL 36 via Core Engine