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Compound Detail

CHEMBL4101907

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COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101907
Phase Preclinical
Structure Type MOL
InChI Key XKZVMCGCZPAXHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.02
ALogP
5
HBA
0
HBD
68.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O4S
MW 414.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of HIF-1 pathway in human LN229 cells harboring HRE-AP assessed sa re... 28285917

Literature References

PubMed DOI Target Context # Activities
28285917 10.1016/j.bmcl.2017.02.073 Unchecked 1

Data from ChEMBL 36 via Core Engine