Compound Detail
CHEMBL2391806
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CO[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
Basic Information
| ChEMBL ID | CHEMBL2391806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWQJGJQEXWAGD-VXKWHMMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
3.12
ALogP
7
HBA
2
HBD
91.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 7.9 | nM | 8.1 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1a... | 23659855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23659855 | 10.1016/j.bmcl.2013.04.047 | Caco-2 | 1 |
| 23659855 | 10.1016/j.bmcl.2013.04.047 | C-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine