Compound Detail
CHEMBL4583945
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C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4583945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOSUZIPWVSJZRF-HAXDFEGKSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.9
MW (Da)
1.80
ALogP
11
HBA
4
HBD
157.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | Ki | 5.43 | 5.0225 | 3700.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 | Ki | = | 3700.0 | nM | 5.43 | Covalent inhibition of HSP72-NBD (unknown origin) after 46 hrs nucleotide-derive... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 7200.0 | nM | 5.14 | Covalent inhibition of HSP72-NBD (unknown origin) after 19 hrs nucleotide-derive... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 17000.0 | nM | 4.77 | Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-der... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 18000.0 | nM | 4.75 | Covalent inhibition of HSP72-NBD (unknown origin) assessed as initial inhibition... | 31725295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31725295 | 10.1021/acs.jmedchem.9b01709 | Heat shock-related 70 kDa protein 2 | 8 |
Data from ChEMBL 36 via Core Engine