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Compound Detail

CHEMBL4441082

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Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441082
Phase Preclinical
Structure Type MOL
InChI Key WFNJUHHKHCERLK-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
4.88
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O2S
MW 422.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 33.0 nM 7.48 Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 13... 30529546

Literature References

PubMed DOI Target Context # Activities
30529546 10.1016/j.ejmech.2018.11.018 Bromodomain-containing protein 4 1
30448414 10.1016/j.ejmech.2018.11.011 Hepatocyte 1

Data from ChEMBL 36 via Core Engine