Compound Detail
CHEMBL4593659
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N#Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)cc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL4593659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBMZZDJFOPNWOF-ZDXOVATRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
2.02
ALogP
12
HBA
4
HBD
181.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | Ki | 5.46 | 5.455 | 3500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 | Ki | = | 3500.0 | nM | 5.46 | Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe di... | 31725295 |
| Heat shock-related 70 kDa protein 2 | Ki | = | 3548.13 | nM | 5.45 | Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe di... | 31725295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31725295 | 10.1021/acs.jmedchem.9b01709 | Heat shock-related 70 kDa protein 2 | 2 |
Data from ChEMBL 36 via Core Engine