Compound Detail
CHEMBL1668020
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1668020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNNBMSGFNQRUEH-XZVFQGBBSA-N |
| Parent Compound | CHEMBL1739382 |
| Active Moiety | CHEMBL1739382 |
2
Targets
5
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 5 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.36 | 6.1533 | 44.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 67.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | - | - | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 121.17 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.5867 | hr | Rattus norvegicus |
| t1/2 | - | - | 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 | = | 44.0 | nM | 7.36 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21256008 |
| C-C chemokine receptor type 5 | IC50 | = | 181.97 | nM | 6.74 | Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition ... | 21256008 |
| Cytochrome P450 2C9 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP2C9 | 21256008 |
| C-C chemokine receptor type 5 | IC50 | = | 44000.0 | nM | 4.36 | 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