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Compound Detail

CHEMBL4070128

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COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)CCC(C)(C)O3)C2CCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070128
Phase Preclinical
Structure Type MOL
InChI Key GKWQXPJFBUNEEM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.55
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO5S
MW 445.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 390.0 nM 6.41 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