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Compound Detail

CHEMBL372769

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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372769
Phase Preclinical
Structure Type MOL
InChI Key SGKOJFCMFILPCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.02
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.33
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 C26H25NO4S
MW 447.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 4.58 4.58 26400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 26400.0 nM 4.58 Binding affinity to Hsp90 by fluorescent polarization assay 16202589

Literature References

PubMed DOI Target Context # Activities
16202589 10.1016/j.bmcl.2005.08.092 HCT-116 1
16202589 10.1016/j.bmcl.2005.08.092 Heat shock protein HSP90 1

Data from ChEMBL 36 via Core Engine