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Compound Detail

CHEMBL4872300

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Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872300
Phase Preclinical
Structure Type MOL
InChI Key UOQAFGWMKNIVAR-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

278.7
MW (Da)
1.68
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15ClN4O
MW 278.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.28

Activity Summary

Kd 7 meas. best 9.33
IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 9.33 9.33 0.5 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 9.12 9.12 0.8 1
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 Kd 8.2 8.2 6.3 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 7.96 7.96 11.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 Kd 7.92 7.92 12.0 1
Histone acetyltransferase KAT2A
CHEMBL5501
 Kd 7.36 7.36 44.0 1
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 IC50 7.17 7.17 67.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.66 5.66 2200.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 0.47 nM 9.33 Binding affinity to BRD9 (unknown origin) by BROMOscan method 34515477
Bromodomain-containing protein 7 Kd = 0.76 nM 9.12 Binding affinity to BRD7 (unknown origin) by BROMOscan method 34515477
Nucleosome-remodeling factor subunit BPTF Kd = 6.3 nM 8.2 Binding affinity to BPTF (unknown origin) by by BROMOscan method 34515477
Chromatin remodeling regulator CECR2 Kd = 11.0 nM 7.96 Binding affinity to CECR2 (unknown origin) by BROMOscan method 34515477
Histone acetyltransferase KAT2B Kd = 12.0 nM 7.92 Binding affinity to PCAF (unknown origin) by BROMOscan method 34515477
Histone acetyltransferase KAT2A Kd = 44.0 nM 7.36 Binding affinity to GCN5L2 (unknown origin) by BROMOscan method 34515477
Nucleosome-remodeling factor subunit BPTF IC50 = 67.0 nM 7.17 Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL... 34515477
Bromodomain-containing protein 4 Kd = 2200.0 nM 5.66 Binding affinity to BRD4 BD1 (unknown origin) by BROMOscan method 34515477
Bromodomain-containing protein 4 IC50 = 31000.0 nM 4.51 Inhibition of HIS9-tagged BRD4 (unknown origin) expressed in Escherichia coli BL... 34515477

Literature References

PubMed DOI Target Context # Activities
34515477 10.1021/acs.jmedchem.1c01294 Nucleosome-remodeling factor subunit BPTF 4
34515477 10.1021/acs.jmedchem.1c01294 Bromodomain-containing protein 4 4
34515477 10.1021/acs.jmedchem.1c01294 Histone acetyltransferase KAT2B 3
34515477 10.1021/acs.jmedchem.1c01294 Chromatin remodeling regulator CECR2 3
34515477 10.1021/acs.jmedchem.1c01294 Histone acetyltransferase KAT2A 2
34515477 10.1021/acs.jmedchem.1c01294 Bromodomain-containing protein 7 2
34515477 10.1021/acs.jmedchem.1c01294 Bromodomain-containing protein 9 2
34515477 10.1021/acs.jmedchem.1c01294 4T1 2
34515477 10.1021/acs.jmedchem.1c01294 Unchecked 1

Data from ChEMBL 36 via Core Engine