Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5280605

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280605
Phase Preclinical
Structure Type MOL
InChI Key WHKOQEHRVJBOCH-SNAWJCMRSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.66
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O3
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.00

Activity Summary

IC50 6 meas. best 8.05
EC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 8.05 8.005 9.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 7.46 7.46 35.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 6.0 6.0 1000.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 5.55 5.55 2800.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.22 5.03 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 IC50 = 9.0 nM 8.05 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 9 IC50 = 11.0 nM 7.96 IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag ep... -
Bromodomain-containing protein 9 EC50 = 35.0 nM 7.46 Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) ex... 28606761
Chromatin remodeling regulator CECR2 IC50 = 1000.0 nM 6.0 Displacement of biotinylated small-molecule ligand from recombinant His-tagged C... 28606761
Transcription initiation factor TFIID subunit 1 IC50 = 2800.0 nM 5.55 Displacement of biotinylated small-molecule ligand from recombinant His-tagged T... 28606761
Bromodomain-containing protein 4 IC50 = 6000.0 nM 5.22 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 4 IC50 = 14400.0 nM 4.84 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