Compound Detail
CHEMBL4519613
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Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4519613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHBBUIVVUZKDTQ-PTGPVQHPSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.6
MW (Da)
1.70
ALogP
14
HBA
4
HBD
204.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | Ki | 6.66 | 5.8233 | 220.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4333 | 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 | = | 220.0 | nM | 6.66 | Covalent inhibition of HSP72-NBD (unknown origin) after 0.33 hrs nucleotide-deri... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 3300.0 | nM | 5.48 | Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-der... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 4700.0 | nM | 5.33 | 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 | 7 |
Data from ChEMBL 36 via Core Engine