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Compound Detail

CHEMBL1940040

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COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C2CCCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940040
Phase Preclinical
Structure Type MOL
InChI Key QOIDRNFPRZOCJE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.02
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO5S
MW 457.59
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 500.0 nM 6.3 Inhibition of HIF1 in human LN229 cells after 1 hr preincubation under hypoxic c... 22032632
Unchecked IC50 = 500.0 nM 6.3 Inhibition of HIF-1 pathway in human LN229 cells harboring HRE-AP assessed sa re... 28285917

Literature References

PubMed DOI Target Context # Activities
22032632 10.1021/jm201018g Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 2
22032632 10.1021/jm201018g Hypoxia-inducible factor 1-alpha 1
28285917 10.1016/j.bmcl.2017.02.073 Unchecked 1

Data from ChEMBL 36 via Core Engine