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Compound Detail

CHEMBL4208636

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CCC1CN(Cc2ccccc2)c2cc(-c3ccccc3)ccc2N1C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208636
Phase Preclinical
Structure Type MOL
InChI Key DUAQTUNCRUDQBX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
5.51
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O
MW 370.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.6 6.2 251.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 251.19 nM 6.6 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ... 29656650
Bromodomain-containing protein 4 IC50 = 1584.89 nM 5.8 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 3
29656650 10.1021/acs.jmedchem.7b01666 No relevant target 1

Data from ChEMBL 36 via Core Engine