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Compound Detail

CHEMBL4062678

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CC(C)CCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062678
Phase Preclinical
Structure Type MOL
InChI Key DOIXXAKDMUWWFL-PTNGSMBKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.84
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.77
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 C17H22N2O2S
MW 318.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GATA4/NKX2-5
CHEMBL4106137
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GATA4/NKX2-5 IC50 = 10000.0 nM 5.0 Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African gr... 28858485

Literature References

PubMed DOI Target Context # Activities
28858485 10.1021/acs.jmedchem.7b00816 GATA4/NKX2-5 1

Data from ChEMBL 36 via Core Engine