Compound Detail
CHEMBL3819292
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Basic Information
| ChEMBL ID | CHEMBL3819292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTLRWOHEKQGKDS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
17
PK Parameters
20
Publications
0
Known Names
Molecular Properties
410.7
MW (Da)
3.64
ALogP
4
HBA
4
HBD
121.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
EC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.7 | 7.6967 | 2.0 | 3 |
| CX3C chemokine receptor 1 CHEMBL4843 | EC50 | 6.41 | 6.41 | 385.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 352.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 49.0 | hr.ng/g | Mus musculus |
| AUC | 3163.06 | ng.hr.mL-1 | Mus musculus |
| AUC | 11063.58 | ng.hr.mL-1 | Mus musculus |
| AUC | 3164.01 | ng.hr.mL-1 | Mus musculus |
| AUC | 11072.08 | ng.hr.mL-1 | Mus musculus |
| CL | 16.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 453.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 20325.32 | nM | Mus musculus |
| Cmax | 9272.65 | nM | Mus musculus |
| F | 35.0 | % | Mus musculus |
| T1/2 | 3.6 | hr | Mus musculus |
| T1/2 | 3.59 | hr | Mus musculus |
| Tmax | 0.06 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
| Vd | 5.07 | L.kg-1 | Mus musculus |
| Vd | 14.09 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 1.995 | nM | 8.7 | Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhib... | 27096048 |
| C-X-C chemokine receptor type 2 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibit... | 34676759 |
| C-X-C chemokine receptor type 2 | IC50 | = | 316.23 | nM | 6.5 | Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-i... | 27096048 |
| CX3C chemokine receptor 1 | EC50 | = | 385.94 | nM | 6.41 | GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676759 | 10.1021/acs.jmedchem.1c01219 | ADMET | 15 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 7 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| 27096048 | 10.1021/acsmedchemlett.5b00489 | C-X-C chemokine receptor type 2 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine