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Compound Detail

CHEMBL4068610

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COc1ccc(S(=O)(=O)N(Cc2cc3c(cc2Br)OC(C)(C)C=C3)c2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068610
Phase Preclinical
Structure Type MOL
InChI Key OJXIIXWXEXXYHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
6.05
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26BrNO5S
MW 544.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3100.0 nM 5.51 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