Compound Detail
CHEMBL1668022
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CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1668022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNNBMSGFNQRUEH-OCPPCWRMSA-N |
| Parent Compound | CHEMBL1739500 |
| Active Moiety | CHEMBL1739500 |
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
4.58
ALogP
6
HBA
3
HBD
119.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.29 | 5.9767 | 51.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 213.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 988.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 450.05 | nM | Rattus norvegicus |
| F | 6.5 | % | Rattus norvegicus |
| T1/2 | 0.32 | hr | Rattus norvegicus |
| T1/2 | 0.27 | 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 | = | 51.0 | nM | 7.29 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21256008 |
| C-C chemokine receptor type 5 | IC50 | = | 446.68 | nM | 6.35 | Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition ... | 21256008 |
| C-C chemokine receptor type 5 | IC50 | = | 51000.0 | nM | 4.29 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21658961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Rattus norvegicus | 8 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | C-C chemokine receptor type 5 | 2 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Liver microsomes | 2 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | C-C chemokine receptor type 5 | 2 |
| 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 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Caco-2 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine