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Compound Detail

CHEMBL4633353

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CNC(=O)c1cccn(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633353
Phase Preclinical
Structure Type MOL
InChI Key FPNFBPWMDHIOEK-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
1.26
ALogP
3
HBA
1
HBD
51.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O2
MW 242.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.51

Activity Summary

IC50 9 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.3 5.6 501.2 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.9 5.6333 1258.9 3
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.7 5.35 1995.3 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.6 5.2 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 IC50 = 501.19 nM 6.3 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A m... 32702236
Bromodomain-containing protein 4 IC50 = 1258.93 nM 5.9 Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to ... 32832027
Bromodomain-containing protein 4 IC50 = 1258.93 nM 5.9 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 32702236
Bromodomain testis-specific protein IC50 = 1995.26 nM 5.7 Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y... 32702236
Bromodomain-containing protein 2 IC50 = 2511.89 nM 5.6 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A ... 32702236
Bromodomain-containing protein 4 IC50 = 7943.28 nM 5.1 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin... 32702236
Bromodomain testis-specific protein IC50 = 10000.0 nM 5.0 Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD1 domain (unknown o... 32702236
Bromodomain-containing protein 3 IC50 = 12589.25 nM 4.9 Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin... 32702236
Bromodomain-containing protein 2 IC50 = 15848.93 nM 4.8 Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin... 32702236

Literature References

PubMed DOI Target Context # Activities
32702236 10.1021/acs.jmedchem.0c00796 No relevant target 3
32832027 10.1021/acsmedchemlett.0c00247 Bromodomain-containing protein 4 2
32702236 10.1021/acs.jmedchem.0c00796 Bromodomain-containing protein 4 2
32702236 10.1021/acs.jmedchem.0c00796 Bromodomain-containing protein 2 2
32702236 10.1021/acs.jmedchem.0c00796 Bromodomain-containing protein 3 2
32702236 10.1021/acs.jmedchem.0c00796 Bromodomain testis-specific protein 2
32702236 10.1021/acs.jmedchem.0c00796 Unchecked 1

Data from ChEMBL 36 via Core Engine