Compound Detail
CHEMBL366637
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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL366637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNEIVUJDZFEHCS-LDQBKUDJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
847.0
MW (Da)
4.15
ALogP
14
HBA
4
HBD
218.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | EC50 | = | 10000.0 | nM | 5.0 | Competitive binding towards Heat shock protein HSP 90-alpha | 11294389 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein | 11294389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11294389 | 10.1016/s0960-894x(01)00099-3 | Unchecked | 1 |
| 11294389 | 10.1016/s0960-894x(01)00099-3 | DNA-dependent protein kinase catalytic subunit | 1 |
| 11294389 | 10.1016/s0960-894x(01)00099-3 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine