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Compound Detail

CHEMBL67625

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COc1c(C2([C@H]3COC(=O)C3)SCCCS2)ccc2c1OCO2

Basic Information

ChEMBL ID CHEMBL67625
Phase Preclinical
Structure Type MOL
InChI Key FIOJPLWNLNVKBA-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.01
ALogP
7
HBA
0
HBD
54.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O5S2
MW 354.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.05

Activity Summary

IC50 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GLC4 cell line
CHEMBL612707
IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GLC4 cell line IC50 = 54000.0 nM 4.27 Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... 7783142

Literature References

PubMed DOI Target Context # Activities
7783142 10.1021/jm00012a010 GLC4 cell line 1

Data from ChEMBL 36 via Core Engine