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Compound Detail

CHEMBL2431082

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Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(N)nc1)=N[C@H]2CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431082
Phase Preclinical
Structure Type MOL
InChI Key SOOYKPKJBIMQGU-LBPRGKRZSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.07
ALogP
7
HBA
2
HBD
120.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O2S
MW 381.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.14 6.78 73.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 5.4 mL.min-1.g-1 Homo sapiens
CL 18.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 73.0 nM 7.14 Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H... 24900758
Bromodomain-containing protein 4 IC50 = 380.0 nM 6.42 Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression a... 24900758

Literature References

PubMed DOI Target Context # Activities
24900758 10.1021/ml4001485 Plasma 2
24900758 10.1021/ml4001485 Liver microsomes 2
24900758 10.1021/ml4001485 Bromodomain-containing protein 4 2
24900758 10.1021/ml4001485 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine