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Compound Detail

CHEMBL551699

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CSCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551699
Phase Preclinical
Structure Type MOL
InChI Key YSRPGILIUALYFU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.21
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O2S
MW 386.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 1 meas.
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 63.0 nM 7.2 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