Compound Detail
CHEMBL570509
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O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL570509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEYQUORVTPSCPR-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
607.4
MW (Da)
6.41
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Ki 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 4500.0 | nM | 5.35 | Antagonist activity at human CXCR3 | 21277198 |
| C-X-C chemokine receptor type 3 | Ki | = | 4500.0 | nM | 5.35 | 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 |
| 21277198 | 10.1016/j.bmcl.2010.12.114 | C-X-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine