Compound Detail
CHEMBL230664
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CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL230664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNXWOIMDVSPJGZ-JOCHJYFZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
6.41
ALogP
7
HBA
0
HBD
86.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.22 | 7.74 | 6.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC | 17448658 |
| C-X-C chemokine receptor type 3 | IC50 | = | 7.0 | nM | 8.15 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
| C-X-C chemokine receptor type 3 | IC50 | = | 140.0 | nM | 6.85 | 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 |
| 17448658 | 10.1016/j.bmcl.2007.03.106 | C-X-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine