Compound Detail
CHEMBL1091605
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
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL1091605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCEIOJXARAMKNB-JZUMHQTLSA-N |
2
Targets
6
Activities
1
Assay Types
16
PK Parameters
12
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
4.39
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.3 | 9.15 | 0.5 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 57.39 | ng.hr.mL-1 | Mus musculus |
| AUC | 23.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 1681.1 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5275.18 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 183.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 200.0 | nM | Mus musculus |
| Cmax | 13.0 | nM | Mus musculus |
| Cmax | 3900.0 | nM | Canis lupus familiaris |
| Cmax | 2900.0 | nM | Canis lupus familiaris |
| F | 3.0 | % | Mus musculus |
| F | 50.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Mus musculus |
| T1/2 | 5.2 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced... | 20346664 |
| C-C chemokine receptor type 2 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotax... | 24613378 |
| C-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins | 20346664 |
| C-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC | 24613378 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human ERG by FLIPR assay | 20346664 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human ERG by FLIPR assay | 24613378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Mus musculus | 9 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Canis familiaris | 9 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | C-C chemokine receptor type 2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | C-C chemokine receptor type 2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Unchecked | 2 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Caco-2 | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Liver microsomes | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | C-C chemokine receptor type 3 | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Caco-2 | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine