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Compound Detail

CHEMBL560156

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Cc1cc2c(n1-c1ccc(C(N)=O)c(Sc3ccccc3)c1)CC(C)(C)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560156
Phase Preclinical
Structure Type MOL
InChI Key DVUINZRUWOZHPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.19
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.65
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 C24H24N2O2S
MW 404.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

Kd 1 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.97 8.97 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.06 nM 8.97 Binding affinity to pig spleen Hsp90 ATPase pocket by Bradford assay 19552433

Literature References

PubMed DOI Target Context # Activities
19552433 10.1021/jm900230j Unchecked 1
19552433 10.1021/jm900230j Heat shock protein HSP90 1

Data from ChEMBL 36 via Core Engine