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Compound Detail

CHEMBL1230189

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CN1Cc2ccccc2NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230189
Phase Preclinical
Structure Type MOL
InChI Key GINUUQLRYXHAPB-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

162.2
MW (Da)
1.66
ALogP
1
HBA
1
HBD
32.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10N2O
MW 162.19
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.43

Activity Summary

Kd 8 meas. best 4.77
IC50 2 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 4.77 4.465 17000.0 4
CREB-binding protein
CHEMBL5747
 IC50 4.53 4.53 29400.0 1
CREB-binding protein
CHEMBL5747
 Kd 4.42 4.055 37700.0 4
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 17000.0 nM 4.77 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
Bromodomain-containing protein 4 Kd = 20400.0 nM 4.69 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
CREB-binding protein IC50 = 29400.0 nM 4.53 Inhibition of CBP (unknown origin) by alphascreen assay 26572217
CREB-binding protein Kd = 37700.0 nM 4.42 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
Bromodomain-containing protein 4 IC50 = 39000.0 nM 4.41 Inhibition of BRD4 isoform 1 by AlphaScreen assay 23095041
Bromodomain-containing protein 4 Kd = 38900.0 nM 4.41 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
CREB-binding protein Kd = 50300.0 nM 4.3 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
CREB-binding protein Kd = 103000.0 nM 3.99 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
Bromodomain-containing protein 4 Kd = 102000.0 nM 3.99 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
CREB-binding protein Kd = 310000.0 nM 3.51 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766

Literature References

PubMed DOI Target Context # Activities
27994766 10.1021/acsmedchemlett.6b00154 CREB-binding protein 4
27994766 10.1021/acsmedchemlett.6b00154 Bromodomain-containing protein 4 4
22136404 10.1021/jm201320w Bromodomain-containing protein 2 2
22136404 10.1021/jm201320w Bromodomain-containing protein 3 2
22136404 10.1021/jm201320w Bromodomain-containing protein 4 2
23095041 10.1021/jm3010515 Bromodomain-containing protein 4 1
26572217 10.1021/acs.jmedchem.5b01514 CREB-binding protein 1
28437106 10.1021/acs.jmedchem.7b00147 Ubiquitin-conjugating enzyme E2 T 1

Data from ChEMBL 36 via Core Engine