Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL561637

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nn(-c2ccc(C(N)=O)c(NCC3CC3)c2)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561637
Phase Preclinical
Structure Type MOL
InChI Key XSTFVJMQBHIAEO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.26
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O2
MW 366.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 1 meas.
Kd 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 51.0 nM 7.29 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