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Compound Detail

CHEMBL200702

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O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200702
Phase Preclinical
Structure Type MOL
InChI Key HRMJMXZVQQTHDA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
5.37
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.38
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 C22H16ClNO4S
MW 425.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 2200.0 nM 5.66 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