Compound Detail
CHEMBL137419
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C=CCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL137419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHFUWIXPHXRNRE-LMSSTIIKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.36
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.22 | 8.09 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 6.0 | nM | 8.22 | Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed ... | 12565944 |
| C-C chemokine receptor type 5 | IC50 | = | 11.0 | nM | 7.96 | Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing ... | 12565944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565944 | 10.1016/s0960-894x(02)00988-5 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine