Compound Detail
CHEMBL568676
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
N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL568676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKLLWSLEDQZNPB-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.1
MW (Da)
4.20
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 7.7 | 7.3733 | 20.0 | 3 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 7.0 | 6.98 | 100.0 | 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 | = | 20.0 | nM | 7.7 | Antagonist activity at recombinant human CXCR3 receptor expressed in Ba/F3 cells... | 19647429 |
| C-X-C chemokine receptor type 3 | IC50 | = | 45.0 | nM | 7.35 | Antagonist activity at recombinant human CXCR3 receptor expressed in Ba/F3 cells... | 19647429 |
| C-X-C chemokine receptor type 3 | IC50 | = | 85.0 | nM | 7.07 | Antagonist activity at recombinant human CXCR3 receptor expressed in Ba/F3 cells... | 19647429 |
| C-X-C chemokine receptor type 3 | Ki | = | 100.0 | nM | 7.0 | Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells | 26535614 |
| C-X-C chemokine receptor type 3 | Ki | = | 110.0 | nM | 6.96 | Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/... | 19647429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19647429 | 10.1016/j.bmcl.2009.07.020 | C-X-C chemokine receptor type 3 | 4 |
| 26535614 | 10.1021/acs.jmedchem.5b01337 | C-X-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine