Compound Detail
CHEMBL587013
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N#Cc1ccccc1CN1CCC(N2CCN(c3ncc(C(=O)NCCOc4ccccc4)cc3Cl)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL587013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHSLOUSGRWGTJU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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
Ki 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | Ki | = | 8900.0 | nM | 5.05 | 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 | 1 |
Data from ChEMBL 36 via Core Engine