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Compound Detail

CHEMBL3959972

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CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959972
Phase Preclinical
Structure Type MOL
InChI Key DVIQMCGALYMKFG-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.37
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O
MW 255.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.86

Activity Summary

Kd 8 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 Kd 5.82 5.245 1530.0 4
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.06 4.5825 8630.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein Kd = 1530.0 nM 5.82 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
CREB-binding protein Kd = 3650.0 nM 5.44 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
CREB-binding protein Kd = 7080.0 nM 5.15 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
Bromodomain-containing protein 4 Kd = 8630.0 nM 5.06 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
Bromodomain-containing protein 4 Kd = 17400.0 nM 4.76 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
CREB-binding protein Kd = 26700.0 nM 4.57 Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... 27994766
Bromodomain-containing protein 4 Kd = 31300.0 nM 4.5 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766
Bromodomain-containing protein 4 Kd = 97000.0 nM 4.01 Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... 27994766

Literature References

PubMed DOI Target Context # Activities
27994766 10.1021/acsmedchemlett.6b00154 Bromodomain-containing protein 4 5
27994766 10.1021/acsmedchemlett.6b00154 CREB-binding protein 5

Data from ChEMBL 36 via Core Engine