Compound Detail
CHEMBL2391796
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O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL2391796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDTCZRQCZFSKET-RTWAWAEBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.0
MW (Da)
2.46
ALogP
7
HBA
3
HBD
102.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| C-C chemokine receptor type 1 CHEMBL5499 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 7.9 | nM | 8.1 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1a... | 23659855 |
| C-C chemokine receptor type 1 | IC50 | = | 14000.0 | nM | 4.85 | 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 |
Data from ChEMBL 36 via Core Engine