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Compound Detail

CHEMBL4205557

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CCC1CN(Cc2ccccc2)c2cc(-c3ccc(C(N)=O)nc3)ccc2N1C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205557
Phase Preclinical
Structure Type MOL
InChI Key ZOECILBNCIOJTG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.00
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O2
MW 414.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.2 6.7 63.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 63.1 nM 7.2 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ... 29656650
Bromodomain-containing protein 4 IC50 = 630.96 nM 6.2 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