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Compound Detail

CHEMBL4214313

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CC(=O)N1CC(C)N(Cc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214313
Phase Preclinical
Structure Type MOL
InChI Key GDVBEYMBIGHISG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
3.45
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.84
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 C18H20N2O
MW 280.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.9 5.2 1258.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1258.93 nM 5.9 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ... 29656650
Bromodomain-containing protein 4 IC50 = 31622.78 nM 4.5 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after... 29656650

Literature References

PubMed DOI Target Context # Activities
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine