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Compound Detail

CHEMBL323826

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CC(=O)NC(CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323826
Phase Preclinical
Structure Type MOL
InChI Key WZCKDNYRVWLSIO-FUBQLUNQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.00
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO5S
MW 391.49
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1200.0 nM 5.92 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