Compound Detail
CHEMBL3964923
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O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3n[nH]c2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL3964923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOCZLXSAZCFIBP-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
5.03
ALogP
5
HBA
2
HBD
95.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.72
IC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.72 | 6.365 | 190.0 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimu... | 27726358 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 980.0 | nM | 6.01 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 980.0 | nM | 6.01 | 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 | Rattus norvegicus | 2 |
| 27726358 | 10.1021/acs.jmedchem.6b01099 | ADMET | 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