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Compound Detail

CHEMBL3601410

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CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2C3=NO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601410
Phase Preclinical
Structure Type MOL
InChI Key CAYIEOCGADLORC-LBXGSASVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
3.29
ALogP
8
HBA
2
HBD
139.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O6S2
MW 560.70
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 200.0 nM 6.7 Growth inhibition of human HT-29 cells after 72 hrs by APH assay 26182238
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of Wnt/beta-catenin transcriptional activity in human HT-29 cells ass... 26182238

Literature References

PubMed DOI Target Context # Activities
26182238 10.1021/acs.jmedchem.5b00460 Unchecked 2
26182238 10.1021/acs.jmedchem.5b00460 HT-29 1

Data from ChEMBL 36 via Core Engine