Compound Detail
CHEMBL1926900
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COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1926900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XREHSIWRPQXZMA-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.2
MW (Da)
5.76
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.88 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4266.36 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 61.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 156.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 10.0 | nM | Canis lupus familiaris |
| Cmax | 1070.0 | nM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| F | 1.0 | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
| Human immunodeficiency virus 1 | IC50 | = | 2.0 | nM | 8.7 | 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 | Rattus norvegicus | 6 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Canis familiaris | 6 |
| 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