Compound Detail
CHEMBL3310783
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Basic Information
| ChEMBL ID | CHEMBL3310783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHHZYKZFEBRXAL-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
3.50
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
EC50 1 meas. best 5.85
Ki 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.4 | 7.125 | 40.0 | 2 |
| CX3C chemokine receptor 1 CHEMBL4843 | EC50 | 5.85 | 5.85 | 1424.2 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.18 | 5.18 | 6559.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 40.0 | nM | 7.4 | Displacement of [125I]-GRO-alpha from human recombinant CXCR2 receptor expressed... | 24974342 |
| C-X-C chemokine receptor type 2 | IC50 | = | 140.0 | nM | 6.85 | Antagonist activity against human recombinant CXCR2 receptor expressed in CHO ce... | 24974342 |
| CX3C chemokine receptor 1 | EC50 | = | 1424.24 | nM | 5.85 | GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1 | - |
| Muscarinic acetylcholine receptor M5 | Ki | = | 6559.94 | nM | 5.18 | PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL4689842 | U2OS | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| 24974342 | 10.1016/j.bmcl.2014.06.011 | Liver microsome | 4 |
| 24974342 | 10.1016/j.bmcl.2014.06.011 | Rattus norvegicus | 4 |
| 24974342 | 10.1016/j.bmcl.2014.06.011 | C-X-C chemokine receptor type 2 | 3 |
| 24974342 | 10.1016/j.bmcl.2014.06.011 | No relevant target | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
Data from ChEMBL 36 via Core Engine