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Compound Detail

CHEMBL4552718

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CC1CCN(C2CCN(S(=O)(=O)c3cccc(-c4ccccc4C(F)(F)F)c3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552718
Phase Preclinical
Structure Type MOL
InChI Key HZUCUDNUYQVUEO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.26
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29F3N2O2S
MW 466.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 10.0 nM 8.0 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