Compound Detail
CHEMBL561019
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CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
Basic Information
| ChEMBL ID | CHEMBL561019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIHRORFSMFPOHO-MQMHXKEQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.78
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Kd 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.01 | 7.01 | 98.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 98.0 | nM | 7.01 | Binding affinity to pig spleen Hsp90 ATPase pocket by Bradford assay | 19552433 |
| Heat shock protein HSP90 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 h... | 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