Compound Detail
CHEMBL1938952
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Basic Information
| ChEMBL ID | CHEMBL1938952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLDQTQOMWDNTNN-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
4.74
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
IC50 3 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.0 | 7.64 | 10.0 | 3 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 5.36 | 5.36 | 4349.6 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.31 | 5.31 | 4918.1 | 1 |
| Apelin receptor CHEMBL1628481 | IC50 | 5.07 | 5.07 | 8580.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 350000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4984.44 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 30322.01 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.167 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 140.0 | % | Rattus norvegicus |
| T1/2 | 19.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 9.999 | nM | 8.0 | GPCR PRESTO-Tango dose-response in agonist mode with target: S1PR1 | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... | 22104144 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assesse... | 24900263 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 4300.0 | nM | 5.37 | Agonist activity at human S1P5 expressed in CHO-K1 cells coexpressing Gq/i5 asse... | 24900263 |
| G-protein coupled receptor 183 | IC50 | = | 4349.61 | nM | 5.36 | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 | - |
| Beta-2 adrenergic receptor | IC50 | = | 4918.12 | nM | 5.31 | GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 | - |
| Apelin receptor | IC50 | = | 8580.06 | nM | 5.07 | GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| 24900263 | 10.1021/ml2001399 | Rattus norvegicus | 19 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 8 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 8 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 8 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 8 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 8 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 8 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 7 |
| 24900263 | 10.1021/ml2001399 | Plasma | 4 |
| 24900263 | 10.1021/ml2001399 | No relevant target | 3 |
Data from ChEMBL 36 via Core Engine