Compound Detail
CHEMBL3954922
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CC(C)Cc1onc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3954922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTLGFSIKSUCOEW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
4.83
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.13
IC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.13 | 8.975 | 0.7 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.57 | nM | 9.24 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.74 | nM | 9.13 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.5 | nM | 8.82 | Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimu... | 27726358 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 1500.0 | nM | 5.82 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
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