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Compound Detail

CHEMBL308465

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CC(C)CN(CC(C)C)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308465
Phase Preclinical
Structure Type MOL
InChI Key JLRKVFBOTOPQED-QHCPKHFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
4.05
ALogP
6
HBA
2
HBD
116.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34FN3O5S
MW 531.65
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.89 6.89 130.0 1
NT2
CHEMBL614205
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 130.0 nM 6.89 Inhibitory concentration required against human Caspase-3 12798321
NT2 IC50 = 39000.0 nM 4.41 Inhibitory concentration required against NT2 cells 12798321

Literature References

PubMed DOI Target Context # Activities
12798321 10.1016/s0960-894x(03)00390-1 Caspase-3 1
12798321 10.1016/s0960-894x(03)00390-1 NT2 1

Data from ChEMBL 36 via Core Engine