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Compound Detail

CHEMBL562929

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CCCCNc1cc(-n2c(C)cc3c2CC(C)(C)CC3=O)ccc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562929
Phase Preclinical
Structure Type MOL
InChI Key ACWIMIUIZQMGDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.25
ALogP
4
HBA
2
HBD
77.1
PSA (Ų)
0.75
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 C22H29N3O2
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

Kd 1 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.41 9.41 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.39 nM 9.41 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