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Compound Detail

CHEMBL2030610

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Cc1cc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030610
Phase Preclinical
Structure Type MOL
InChI Key DWKWGVMWIGEJTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.91
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3OS
MW 367.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rap guanine nucleotide exchange factor 4
CHEMBL2029198
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rap guanine nucleotide exchange factor 4 IC50 = 11600.0 nM 4.94 Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP b... 22607683

Literature References

PubMed DOI Target Context # Activities
22607683 10.1016/j.bmcl.2012.04.082 Rap guanine nucleotide exchange factor 4 2

Data from ChEMBL 36 via Core Engine