Compound Detail
CHEMBL232441
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
Basic Information
| ChEMBL ID | CHEMBL232441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVZACGGDLRYGPX-CQSZACIVSA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.9
MW (Da)
2.51
ALogP
7
HBA
2
HBD
105.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.4 | 8.1833 | 4.0 | 3 |
| C-C chemokine receptor type 1 CHEMBL5499 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL3872 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 95.1 | uM | Mus musculus |
| AUC | 43.6 | uM | Rattus norvegicus |
| Cmax | 11600.0 | nM | Mus musculus |
| Cmax | 5300.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on ... | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity against human CCR1 receptor expressed in THP1 cells assessed... | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 10.0 | nM | 8.0 | Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 20.0 | nM | 7.7 | Binding affinity at rat CCR1 | 17446072 |
| C-C chemokine receptor type 1 | IC50 | = | 260.0 | nM | 6.58 | Binding affinity at mouse CCR1 | 17446072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17446072 | 10.1016/j.bmcl.2007.03.104 | Mus musculus | 5 |
| 17446072 | 10.1016/j.bmcl.2007.03.104 | C-C chemokine receptor type 1 | 5 |
| 17446072 | 10.1016/j.bmcl.2007.03.104 | Rattus norvegicus | 5 |
Data from ChEMBL 36 via Core Engine