Compound Detail
CHEMBL197345
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CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL197345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDORNLMADCVHFZ-QZKWLWDQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
4.57
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 9.0 | 6.9933 | 1.0 | 3 |
| C-C chemokine receptor type 1 CHEMBL3872 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 1.0 | nM | 9.0 | Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ... | 16198561 |
| C-C chemokine receptor type 1 | IC50 | = | 100.0 | nM | 7.0 | Antagonistic activity at human CCR1 in CHO-K1 cells | 16198561 |
| C-C chemokine receptor type 1 | IC50 | = | 10500.0 | nM | 4.98 | Antagonistic activity at rat CCR1 in CHO-K1 cells | 16198561 |
| C-C chemokine receptor type 1 | IC50 | = | 23000.0 | nM | 4.64 | Antagonistic activity at mouse CCR1 in CHO-K1 cells | 16198561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16198561 | 10.1016/j.bmcl.2005.08.057 | C-C chemokine receptor type 1 | 4 |
Data from ChEMBL 36 via Core Engine