Compound Detail
CHEMBL3908750
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O=C(O)C1CN(Cc2ccc3c(c2)OCc2c-3noc2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL3908750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUYMGOJIHUGBPQ-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
5.09
ALogP
7
HBA
1
HBD
101.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.6
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.6 | 9.545 | 0.2 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimu... | 27726358 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.32 | nM | 9.49 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 1.6 | nM | 8.8 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726358 | 10.1021/acs.jmedchem.6b01099 | ADMET | 3 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Rattus norvegicus | 2 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Sphingosine 1-phosphate receptor 1 | 1 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Sphingosine 1-phosphate receptor 3 | 1 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine