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Compound Detail

CHEMBL4746666

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CCCCOC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746666
Phase Preclinical
Structure Type MOL
InChI Key HBJGUZDOEWRBEU-KRWDZBQOSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
5.63
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClNO6S
MW 508.04
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.38

Activity Summary

IC50 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.7 7.7 20.0 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
BALB/3T3
CHEMBL613876
 IC50 7.7 7.7 20.0 1
LoVo
CHEMBL614721
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf... 32432867
MCF7 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf... 32432867
LoVo IC50 = 20.0 nM 7.7 Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf... 32432867
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s... 32432867
BALB/3T3 IC50 = 20.0 nM 7.7 Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine... 32432867

Literature References

PubMed DOI Target Context # Activities
32432867 10.1021/acs.jmedchem.0c00222 A549 1
32432867 10.1021/acs.jmedchem.0c00222 MCF7 1
32432867 10.1021/acs.jmedchem.0c00222 LoVo 1
32432867 10.1021/acs.jmedchem.0c00222 Unchecked 1
32432867 10.1021/acs.jmedchem.0c00222 BALB/3T3 1

Data from ChEMBL 36 via Core Engine