Compound Detail
CHEMBL1077363
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CCCC[C@H]1CN(C[C@H]2CC[C@H](OCC)CC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C1)CC2
Basic Information
| ChEMBL ID | CHEMBL1077363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTNQMTQRSJDRIK-WLROMLMPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.9
MW (Da)
6.24
ALogP
6
HBA
0
HBD
75.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 NLBal infected JC53BL cells assessed as inhibiti... | 20176481 |
| C-C chemokine receptor type 5 | IC50 | = | 34.0 | nM | 7.47 | Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cell... | 20176481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20176481 | 10.1016/j.bmcl.2010.02.004 | C-C chemokine receptor type 5 | 1 |
| 20176481 | 10.1016/j.bmcl.2010.02.004 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine