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Compound Detail

CHEMBL4465676

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Cc1onc(-c2ccccc2)c1-c1ccc2c(c1)N(C1CCCC1)[C@H](C)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465676
Phase Preclinical
Structure Type MOL
InChI Key JZSYDRSRCXEFRF-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
5.43
ALogP
4
HBA
0
HBD
49.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O2
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.0 7.0 100.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 100.4 nM 7.0 Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... 31490070

Literature References

PubMed DOI Target Context # Activities
31490070 10.1021/acs.jmedchem.9b01094 Bromodomain-containing protein 4 1
31490070 10.1021/acs.jmedchem.9b01094 MM1.S 1

Data from ChEMBL 36 via Core Engine