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Compound Detail

CHEMBL302972

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O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302972
Phase Preclinical
Structure Type MOL
InChI Key PZLXIYPNCYUOHN-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
0.70
ALogP
7
HBA
3
HBD
151.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O7S
MW 433.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.41 6.41 390.0 1
NT2
CHEMBL614205
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 390.0 nM 6.41 Inhibitory concentration required against human Caspase-3 12798321
NT2 IC50 = 4300.0 nM 5.37 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