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Compound Detail

CHEMBL3402424

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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(C)(=O)=O)=CC(=O)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402424
Phase Preclinical
Structure Type MOL
InChI Key PQROFVLRHSPJER-RBHXEPJQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.8
MW (Da)
2.21
ALogP
7
HBA
0
HBD
96.0
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 C17H17ClO7S
MW 400.84
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.13

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Antiproliferative activity against exponentially growing adherent human SCC114 c... 25872984

Literature References

PubMed DOI Target Context # Activities
25872984 10.1016/j.bmcl.2015.03.081 HCC1937 2
25872984 10.1016/j.bmcl.2015.03.081 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine