Compound Detail
CHEMBL3091944
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CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3091944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFIZNUYWSYLNGV-AIZXKDSTSA-N |
| Parent Compound | CHEMBL3140072 |
| Active Moiety | CHEMBL3140072 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
712.0
MW (Da)
3.90
ALogP
8
HBA
3
HBD
99.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock cognate 71 kDa protein CHEMBL1275223 | Kd | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock cognate 71 kDa protein | Kd | = | 1500.0 | nM | 5.82 | Binding affinity to human HSC70 after 3 hrs by ELISA | 24312699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24312699 | 10.1021/ml400204n | Heat shock cognate 71 kDa protein | 1 |
Data from ChEMBL 36 via Core Engine