Compound Detail
CHEMBL436290
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O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4cccnc43)CC2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL436290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYLXMKJPWQSBJE-DKRHUIDYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
4.82
ALogP
6
HBA
1
HBD
74.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.55 | 8.55 | 2.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.8 | nM | 8.55 | Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expr... | 15808483 |
| C-C chemokine receptor type 5 | IC50 | = | 2.799 | nM | 8.55 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 2.8 | nM | 8.55 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Human immunodeficiency virus 1 | 2 |
| 18538451 | 10.1016/j.ejmech.2008.01.040 | C-C chemokine receptor type 5 | 2 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine