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Compound Detail

CHEMBL4445743

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Cc1cc(C)c(S(=O)(=O)N2CCC(N3CC(C)CC(C)C3)CC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445743
Phase Preclinical
Structure Type MOL
InChI Key VWUQCAWHPNWPRV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
3.74
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N2O2S
MW 378.58
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 17.0 nM 7.77 Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... 31070915

Literature References

PubMed DOI Target Context # Activities
31070915 10.1021/acs.jmedchem.9b00532 DLD-1 1
31070915 10.1021/acs.jmedchem.9b00532 HCT-116 1

Data from ChEMBL 36 via Core Engine