Compound Detail
CHEMBL1809037
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CC(C)OC(=O)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL1809037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNXRZAYVPFEIRJ-AJTFRIOCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.69
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 7.28 | 7.06 | 53.0 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 7.28 | 7.28 | 53.0 | 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 | = | 53.0 | nM | 7.28 | Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 53.0 | nM | 7.28 | Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 145.0 | nM | 6.84 | 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 | 4 |
Data from ChEMBL 36 via Core Engine