Compound Detail
CHEMBL472288
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL472288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQWKNLJIWOTOKT-QFIPXVFZSA-N |
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.70
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Ki 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 9.52 | 8.66 | 0.3 | 4 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 206.85 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 201.8 | ng.hr.mL-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 | = | 0.3 | nM | 9.52 | Antagonist activity at human CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | IC50 | = | 0.3 | nM | 9.52 | Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells | 22018463 |
| C-X-C chemokine receptor type 3 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at mouse CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at rat CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | Ki | = | 3.162 | nM | 8.5 | Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells | 19299127 |
| C-X-C chemokine receptor type 3 | IC50 | = | 15.85 | nM | 7.8 | Inhibition of human recombinant CXCR3 | 28165741 |
| C-X-C chemokine receptor type 3 | IC50 | = | 15.85 | nM | 7.8 | Inhibition of human wild type CXCR3 | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277198 | 10.1016/j.bmcl.2010.12.114 | C-X-C chemokine receptor type 3 | 3 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | C-X-C chemokine receptor type 3 | 2 |
| 19299127 | 10.1016/j.bmcl.2009.02.093 | C-X-C chemokine receptor type 3 | 1 |
| 21277198 | 10.1016/j.bmcl.2010.12.114 | Rattus norvegicus | 1 |
| 22018463 | 10.1016/j.bmcl.2011.09.120 | C-X-C chemokine receptor type 3 | 1 |
| 22018463 | 10.1016/j.bmcl.2011.09.120 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine