Compound Detail
CHEMBL246108
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@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
Basic Information
| ChEMBL ID | CHEMBL246108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGKQQEVYYPCMNE-OAHLLOKOSA-N |
3
Targets
6
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.71
ALogP
7
HBA
3
HBD
111.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 9.3 | 8.365 | 0.5 | 2 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2297.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1957.25 | ng.hr.mL-1 | Mus musculus |
| AUC | 1787.06 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 3020.98 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 3800.0 | nM | Rattus norvegicus |
| Cmax | 4600.0 | nM | Mus musculus |
| Cmax | 380.0 | nM | Macaca mulatta |
| Cmax | 5300.0 | nM | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 0.5 | nM | 9.3 | Inhibition of GROalpha-induced migration of human neutrophils by chemotaxis assa... | 17459706 |
| C-X-C chemokine receptor type 2 | Ki | = | 1.0 | nM | 9.0 | Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA | 17459706 |
| C-X-C chemokine receptor type 2 | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA | 17459706 |
| C-X-C chemokine receptor type 1 | Ki | = | 3.0 | nM | 8.52 | Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA | 17459706 |
| C-X-C chemokine receptor type 1 | IC50 | = | 7.3 | nM | 8.14 | Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA | 17459706 |
| Neutrophil | IC50 | = | 37.0 | nM | 7.43 | Inhibition of IL8-induced migration of human neutrophils by chemotaxis assay | 17459706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17459706 | 10.1016/j.bmcl.2007.04.016 | Rattus norvegicus | 3 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | Mus musculus | 3 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | C-X-C chemokine receptor type 2 | 2 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | C-X-C chemokine receptor type 1 | 2 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | Rhesus monkey | 2 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | Canis familiaris | 2 |
| 17459706 | 10.1016/j.bmcl.2007.04.016 | Neutrophil | 2 |
Data from ChEMBL 36 via Core Engine