Compound Detail
CHEMBL4556409
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Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4556409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLCTUUHJVDMVRI-CTDWIVFPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
635.0
MW (Da)
3.87
ALogP
12
HBA
4
HBD
166.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | Ki | 5.85 | 5.7167 | 1400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 | Ki | = | 1400.0 | nM | 5.85 | Covalent inhibition of HSP72-NBD (unknown origin) after 24 hrs nucleotide-derive... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 2000.0 | nM | 5.7 | Covalent inhibition of HSP72-NBD (unknown origin) after 2 hrs nucleotide-derived... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 2500.0 | nM | 5.6 | Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-der... | 31725295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31725295 | 10.1021/acs.jmedchem.9b01709 | Heat shock-related 70 kDa protein 2 | 4 |
Data from ChEMBL 36 via Core Engine