Compound Detail
CHEMBL1806523
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O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL1806523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSOSXJRGMKTMRH-WZONZLPQSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.26
ALogP
2
HBA
2
HBD
68.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.4 | 7.62 | 4.0 | 3 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 7.72 | 6.6 | 19.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.03 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 4.0 | nM | 8.4 | 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 | Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by s... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-in... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 700.0 | nM | 6.16 | Ex vivo receptor occupancy of CXCR3 in human blood assessed as inhibition of ITA... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 3300.0 | nM | 5.48 | 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 | 6 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | Serum | 2 |
Data from ChEMBL 36 via Core Engine