Compound Detail
CHEMBL211775
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
Basic Information
| ChEMBL ID | CHEMBL211775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLWNSKCTNYPJQF-IBGZPJMESA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
5.22
ALogP
4
HBA
2
HBD
44.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocyte CHEMBL614076 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.52 | 7.41 | 30.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 80.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.5 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocyte | IC50 | = | 9.6 | nM | 8.02 | Inhibition of MCP1-induced chemotaxis of human monocytes | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 30.0 | nM | 7.52 | Binding affinity to CCR2 in human monocytes | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 39.0 | nM | 7.41 | Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 38.9 | nM | 7.41 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity against CCR2 assessed as inhibition of MCP1-induced calcium ... | 16698264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Rattus norvegicus | 5 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 2 | 3 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Neuromedin-K receptor | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Substance-K receptor | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Substance-P receptor | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 8 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 5 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 4 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 3 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 1 | 2 |
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine