Compound Detail
CHEMBL1077830
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CCOc1ccc(-n2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1077830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVYFZQDLBZOECM-LJQANCHMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
634.6
MW (Da)
4.90
ALogP
8
HBA
0
HBD
111.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 9.0 | 8.33 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
| C-X-C chemokine receptor type 3 | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... | 19632842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632842 | 10.1016/j.bmcl.2009.07.032 | C-X-C chemokine receptor type 3 | 2 |
| 22130135 | 10.1016/j.bmcl.2011.10.120 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine