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Compound Detail

CHEMBL5268936

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C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C#N)c2)c2cc(C)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268936
Phase Preclinical
Structure Type MOL
InChI Key BQAKOVGAYWUDIT-ONEGZZNKSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.23
ALogP
5
HBA
1
HBD
91.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O3
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 8.22
EC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 8.22 8.16 6.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 7.51 7.51 31.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.43 6.43 370.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 6.28 6.28 520.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.38 5.125 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 6.0 nM 8.22 IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag ep... -
Bromodomain-containing protein 9 IC50 = 8.0 nM 8.1 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 9 EC50 = 31.0 nM 7.51 Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) ex... 28606761
Chromatin remodeling regulator CECR2 IC50 = 370.0 nM 6.43 Displacement of biotinylated small-molecule ligand from recombinant His-tagged C... 28606761
Transcription initiation factor TFIID subunit 1 IC50 = 520.0 nM 6.28 Displacement of biotinylated small-molecule ligand from recombinant His-tagged T... 28606761
Bromodomain-containing protein 4 IC50 = 4200.0 nM 5.38 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 4 IC50 = 13500.0 nM 4.87 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 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