Compound Detail
CHEMBL3330879
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COc1cc(NC(=O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3330879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXLGBPMIMHMNHB-JGALVPIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
729.2
MW (Da)
0.40
ALogP
12
HBA
8
HBD
242.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 8 CHEMBL2071 | Kd | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 8 | Kd | = | 2.08 | nM | 8.68 | Binding affinity to SUR1 (unknown origin) | 25203779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25203779 | 10.1016/j.ejmech.2014.09.007 | ATP-binding cassette sub-family C member 8 | 1 |
Data from ChEMBL 36 via Core Engine