Compound Detail
CHEMBL4867946
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CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL4867946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGJMUVKYINFAQC-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.4
MW (Da)
4.34
ALogP
7
HBA
2
HBD
106.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.54 | 5.902 | 29.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 140.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 38.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.517 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 64.0 | % | Mus musculus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 7.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 29.0 | nM | 7.54 | Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 29.0 | nM | 7.54 | Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4900.0 | nM | 5.31 | Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calci... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 8800.0 | nM | 5.06 | Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 87000.0 | nM | 4.06 | Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as... | 33939425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33939425 | 10.1021/acs.jmedchem.1c00138 | ADMET | 16 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | Sphingosine 1-phosphate receptor 2 | 6 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | No relevant target | 2 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | Fibroblast | 1 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | Mus musculus | 1 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine