Compound Detail
CHEMBL4545529
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Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4545529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUWDBIIUHKNYHJ-WGQQHEPDSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
1.81
ALogP
13
HBA
4
HBD
191.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | Ki | 6.6 | 5.76 | 250.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | 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 | = | 250.0 | nM | 6.6 | Covalent inhibition of HSP72-NBD (unknown origin) after 2 hrs nucleotide-derived... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 520.0 | nM | 6.28 | Covalent inhibition of HSP72-NBD (unknown origin) after 1 hr nucleotide-derived ... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 6900.0 | nM | 5.16 | Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-der... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 10000.0 | nM | 5.0 | 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 | 9 |
| 31725295 | 10.1021/acs.jmedchem.9b01709 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine