Compound Detail
CHEMBL2135228
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CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL2135228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWQCWWBNCKQWMW-ZODMCCGTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.19
ALogP
6
HBA
1
HBD
79.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.95 | 4.95 | 11331.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11331.0 | nM | 4.95 | PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... | - |
Data from ChEMBL 36 via Core Engine