Compound Detail
CHEMBL1681836
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CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(C)cc4)CC3)[C@@H](C)C2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1681836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTTGJATUZKILNI-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
3.58
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 87.0 | nM | 7.06 | Antagonist activity at human CXCR3 | 21277198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277198 | 10.1016/j.bmcl.2010.12.114 | C-X-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine