Compound Detail
CHEMBL387608
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C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCNCC2)c(=O)c1=O
Basic Information
| ChEMBL ID | CHEMBL387608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJIUIOIOXNZKIA-HXUWFJFHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
599.1
MW (Da)
2.25
ALogP
9
HBA
3
HBD
106.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.3 | 7.67 | 5.0 | 3 |
| C-C chemokine receptor type 1 CHEMBL5499 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL3872 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on ... | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 24.0 | nM | 7.62 | Binding affinity at rat CCR1 | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity against human CCR1 receptor expressed in THP1 cells assessed... | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 50.0 | nM | 7.3 | Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 1670.0 | nM | 5.78 | Binding affinity at mouse CCR1 | 17446072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17446072 | 10.1016/j.bmcl.2007.03.104 | C-C chemokine receptor type 1 | 5 |
Data from ChEMBL 36 via Core Engine