Compound Detail
CHEMBL4574129
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CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4574129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUTFOBAPTPJKFQ-WBCKFURZSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
855.8
MW (Da)
4.59
ALogP
14
HBA
4
HBD
226.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.82 | 5.82 | 1506.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
| T1/2 | 7.0 | hr | - |
| T1/2 | 10.0 | hr | Mus musculus |
| T1/2 | 13.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 1506.0 | nM | 5.82 | Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia... | 32352777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32352777 | 10.1021/acs.jmedchem.0c00305 | No relevant target | 2 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | ADMET | 2 |
| 32352777 | 10.1021/acs.jmedchem.0c00305 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine