Compound Detail
CHEMBL1926890
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COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1926890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXBZZSQVMDZPGS-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
5.09
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.98 | 5.98 | 1044.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.4 | nM | 8.62 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
| Human immunodeficiency virus 1 | IC50 | = | 1044.0 | nM | 5.98 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 BAL infected... | 22033460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22033460 | 10.1016/j.bmcl.2011.09.133 | C-C chemokine receptor type 5 | 2 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Plasma | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | PBMC | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine