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Compound Detail

CHEMBL2431086

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Cc1noc2c1-c1sc(C)c(C)c1C(N1CCOCC1)=N[C@H]2CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431086
Phase Preclinical
Structure Type MOL
InChI Key VHKHJDTXFAZAMW-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
2.34
ALogP
7
HBA
1
HBD
94.0
PSA (Ų)
0.87
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 C18H22N4O3S
MW 374.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1100.0 nM 5.96 Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H... 24900758

Literature References

PubMed DOI Target Context # Activities
24900758 10.1021/ml4001485 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine