Compound Detail
CHEMBL2413568
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O=C(c1ccccc1)c1ccc(Cn2cc(COCc3cn(Cc4ccc(C(=O)c5ccccc5)cc4)nn3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL2413568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOOGYSALFGMCFV-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.15
ALogP
9
HBA
0
HBD
104.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Kd 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 8.44 | 8.44 | 3.6 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Kd | = | 3.6 | nM | 8.44 | Binding affinity to human Hsp90 by surface plasmon resonance analysis | 23770448 |
| Heat shock protein HSP 90-beta | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolys... | 23770448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23770448 | 10.1016/j.ejmech.2013.05.016 | Heat shock protein HSP 90-beta | 4 |
Data from ChEMBL 36 via Core Engine