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Compound Detail

CHEMBL118697

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CC1=C(CSCC(N)C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118697
Phase Preclinical
Structure Type MOL
InChI Key KVZBRQWOVOQJAD-RUINGEJQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.82
ALogP
5
HBA
3
HBD
100.6
PSA (Ų)
0.70
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 C18H23NO4S
MW 349.45
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.17

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.54 4.54 29200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 29200.0 nM 4.54 Concentration required for 50% toxicity in metastatic lung carcinoma (MV522) cel... 11000013

Literature References

PubMed DOI Target Context # Activities
11000013 10.1021/jm0000315 ADMET 1

Data from ChEMBL 36 via Core Engine