Compound Detail
CHEMBL2391938
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
COc1ccc(C(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
Basic Information
| ChEMBL ID | CHEMBL2391938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVACDKPCOURBQW-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.0
MW (Da)
3.45
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| C-C chemokine receptor type 1 CHEMBL5499 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 2.5 | nM | 8.6 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1a... | 23659855 |
| C-C chemokine receptor type 1 | IC50 | = | 79.0 | nM | 7.1 | Antagonist activity at rat CCR1 | 23659855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23659855 | 10.1016/j.bmcl.2013.04.047 | C-C chemokine receptor type 1 | 2 |
| 23659855 | 10.1016/j.bmcl.2013.04.047 | Caco-2 | 1 |
| 23659855 | 10.1016/j.bmcl.2013.04.047 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine