Compound Detail
CHEMBL1809020
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COc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL1809020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJURHUFBDVJTGY-HOYKHHGWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
4.27
ALogP
3
HBA
2
HBD
77.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 7.05 | 6.73 | 89.0 | 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 | = | 89.0 | nM | 7.05 | Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 393.0 | nM | 6.41 | Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by s... | 21764306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21764306 | 10.1016/j.bmcl.2011.06.070 | C-X-C chemokine receptor type 3 | 2 |
Data from ChEMBL 36 via Core Engine