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Compound Detail

CHEMBL560738

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Cc1csc2c1[C@@]13C[C@@H]1CN(C(=O)OC(C)(C)C)C3=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560738
Phase Preclinical
Structure Type MOL
InChI Key VBWVHDYLAWURFU-QGHHPUGFSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.65
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO3S
MW 317.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.02

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 206.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 30.0 nM 7.52 Cytotoxicity against mouse L1210 cells 19639994

Literature References

PubMed DOI Target Context # Activities
19639994 10.1021/jm9006214 L1210 1
19639994 10.1021/jm9006214 No relevant target 1

Data from ChEMBL 36 via Core Engine