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Compound Detail

CHEMBL4439001

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C#CCCC(=O)CC1CCN(C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439001
Phase Preclinical
Structure Type MOL
InChI Key MRNKSIWCUFDZDA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
3.85
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N2O3S
MW 444.64
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 3 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.68 8.68 2.1 1
DLD-1
CHEMBL614285
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2.1 nM 8.68 Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G... 31070915
DLD-1 IC50 = 3.0 nM 8.52 Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... 31070915
Unchecked IC50 = 3.4 nM 8.47 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