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Compound Detail

CHEMBL4462261

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Cc1cc(C)cc(-c2cccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462261
Phase Preclinical
Structure Type MOL
InChI Key BRAMCRBGCGWTGK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
4.86
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O2S
MW 426.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 7.39 7.39 41.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 41.0 nM 7.39 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
31070915 10.1021/acs.jmedchem.9b00532 ADMET 1

Data from ChEMBL 36 via Core Engine