Compound Detail
CHEMBL157983
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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2[C@@H](c3ccccc3)CN3OC4(CCCCC4)C[C@@H]23)CC1
Basic Information
| ChEMBL ID | CHEMBL157983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPMDYCAPYKCBNC-IWWXRALLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
6.31
ALogP
7
HBA
0
HBD
88.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.85 | 7.85 | 14.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 14.0 | nM | 7.85 | Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor ty... | 11844699 |
| C-C chemokine receptor type 5 | IC50 | = | 14.0 | nM | 7.85 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 14.0 | nM | 7.85 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18538451 | 10.1016/j.ejmech.2008.01.040 | C-C chemokine receptor type 5 | 2 |
| 11844699 | 10.1016/s0960-894x(01)00835-6 | C-C chemokine receptor type 5 | 1 |
| 11844699 | 10.1016/s0960-894x(01)00835-6 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine