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Compound Detail

CHEMBL4743081

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COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743081
Phase Preclinical
Structure Type MOL
InChI Key WWCFRLPEHTYHJX-HNNXBMFYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
4.24
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClNO5S
MW 449.96
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.57

Activity Summary

IC50 5 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.66 7.66 22.0 1
A549
CHEMBL392
 IC50 7.66 7.66 22.0 1
BALB/3T3
CHEMBL613876
 IC50 7.66 7.66 22.0 1
LoVo
CHEMBL614721
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 22.0 nM 7.66 Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf... 32432867
MCF7 IC50 = 22.0 nM 7.66 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf... 32432867
LoVo IC50 = 22.0 nM 7.66 Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf... 32432867
BALB/3T3 IC50 = 22.0 nM 7.66 Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine... 32432867
Unchecked IC50 = 111.0 nM 6.96 Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s... 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