Compound Detail
CHEMBL1809041
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O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL1809041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQNANQNEGMGLHS-FYBSXPHGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.22
ALogP
4
HBA
1
HBD
60.8
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.7 | 8.5 | 2.0 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 7.8 | 7.8 | 16.0 | 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 | = | 2.0 | nM | 8.7 | Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by s... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 16.0 | nM | 7.8 | Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC ... | 21764306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21764306 | 10.1016/j.bmcl.2011.06.070 | C-X-C chemokine receptor type 3 | 4 |
Data from ChEMBL 36 via Core Engine