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Compound Detail

CHEMBL552094

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Cc1cn(-c2ccc(C(N)=O)c(N3CCNCC3)c2)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552094
Phase Preclinical
Structure Type MOL
InChI Key NSOZPPFBKUFLAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.45
ALogP
5
HBA
2
HBD
80.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O2
MW 380.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

Kd 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.07 6.07 843.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 843.0 nM 6.07 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