Compound Detail
CHEMBL1681882
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CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1681882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXEUJQNDOXTGHH-NRFANRHFSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
4.84
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Ki 1 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 9.7 | 9.7 | 0.2 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 496.38 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 496.38 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at human CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | IC50 | = | 0.2 | nM | 9.7 | Binding affinity to human CXCR3 receptor | 24486132 |
| C-X-C chemokine receptor type 3 | Ki | = | 0.3162 | nM | 9.5 | Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells | 26535614 |
| C-X-C chemokine receptor type 3 | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity at mouse CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | IC50 | = | 1.6 | nM | 8.8 | Antagonist activity at rat CXCR3 | 21277198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277198 | 10.1016/j.bmcl.2010.12.114 | C-X-C chemokine receptor type 3 | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 21277198 | 10.1016/j.bmcl.2010.12.114 | Rattus norvegicus | 1 |
| 24486132 | 10.1016/j.bmcl.2014.01.009 | C-X-C chemokine receptor type 3 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 26535614 | 10.1021/acs.jmedchem.5b01337 | C-X-C chemokine receptor type 3 | 1 |
| 26535614 | 10.1021/acs.jmedchem.5b01337 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine