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Compound Detail

CHEMBL4453433

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Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(C(C)C)CC3)CC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453433
Phase Preclinical
Structure Type MOL
InChI Key GFMXODPGGRKPBL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.6
MW (Da)
4.13
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.77
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 C22H36N2O2S
MW 392.61
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 9.7 9.7 0.2 1
DLD-1
CHEMBL614285
 IC50 9.52 9.52 0.3 1
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.2 nM 9.7 Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G... 31070915
DLD-1 IC50 = 0.3 nM 9.52 Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... 31070915
Unchecked IC50 = 0.6 nM 9.22 Antiproliferative activity against human CTRPA cells harboring APC A1309 mutant ... 31070915

Literature References

PubMed DOI Target Context # Activities
31070915 10.1021/acs.jmedchem.9b00532 Unchecked 2
31070915 10.1021/acs.jmedchem.9b00532 DLD-1 1
31070915 10.1021/acs.jmedchem.9b00532 HT-29 1
31070915 10.1021/acs.jmedchem.9b00532 HCT-116 1

Data from ChEMBL 36 via Core Engine