Compound Detail
CHEMBL1077811
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CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1077811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIISXSXIRAPPG-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.6
MW (Da)
6.92
ALogP
6
HBA
0
HBD
77.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 5.68 | 5.68 | 2090.0 | 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 | = | 2090.0 | nM | 5.68 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632842 | 10.1016/j.bmcl.2009.07.032 | C-X-C chemokine receptor type 3 | 2 |
Data from ChEMBL 36 via Core Engine