Compound Detail
CHEMBL1170878
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CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1170878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOZKWQSSNGTVAW-JMAPEOGHSA-N |
| Parent Compound | CHEMBL1200019 |
| Active Moiety | CHEMBL1200019 |
4
Targets
7
Activities
1
Assay Types
14
PK Parameters
12
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.61
ALogP
5
HBA
2
HBD
99.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.89 | 7.6133 | 13.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.41 | 7.41 | 39.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10532.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3091.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3091.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10532.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4272.59 | nM | Rattus norvegicus |
| Cmax | 4272.59 | nM | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 0.8067 | hr | Rattus norvegicus |
| T1/2 | 0.185 | hr | Rattus norvegicus |
| T1/2 | 0.185 | hr | Rattus norvegicus |
| T1/2 | 0.8067 | 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 | = | 13.0 | nM | 7.89 | Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as in... | 20542438 |
| C-C chemokine receptor type 5 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21256008 |
| Human immunodeficiency virus 1 | IC50 | = | 39.0 | nM | 7.41 | Antiviral activity against HIV1 BAL by p24 assay | 20542438 |
| Human immunodeficiency virus 1 | IC50 | = | 39.0 | nM | 7.41 | Antiviral activity against R5 tropic HIV1 Ba-L infected PBMC assessed as inhibit... | 21658961 |
| C-C chemokine receptor type 5 | IC50 | = | 87.1 | nM | 7.06 | Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition ... | 21256008 |
| Cytochrome P450 2C9 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of CYP2C9 | 21256008 |
| Cytochrome P450 3A4 | IC50 | = | 24900.0 | nM | 4.6 | Inhibition of CYP3A4 | 21256008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Rattus norvegicus | 8 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | Rattus norvegicus | 8 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | Human immunodeficiency virus 1 | 3 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | Caco-2 | 2 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | C-C chemokine receptor type 5 | 2 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | C-C chemokine receptor type 5 | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | Liver microsomes | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | No relevant target | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | Human immunodeficiency virus 1 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 2C9 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 2D6 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine