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Compound Detail

CHEMBL3402420

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

Basic Information

ChEMBL ID CHEMBL3402420
Phase Preclinical
Structure Type MOL
InChI Key LPMMOHXMTVTGOB-GIPWTMENSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
3.46
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.69
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 C20H24ClNO5S
MW 425.93
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.94

Activity Summary

IC50 1 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.84 5.84 1450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1450.0 nM 5.84 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