Compound Detail
CHEMBL3919445
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Basic Information
| ChEMBL ID | CHEMBL3919445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFNAOFFZMHTEFM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
4.18
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.8 | 9.8 | 0.2 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.25 | 7.25 | 56.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.28 | 5.28 | 5274.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.16 | nM | 9.8 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 56.81 | nM | 7.25 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 5274.0 | nM | 5.28 | Agonist activity at human S1P3 Galpha5 expressed in NFAT-bla HEK293T cells asses... | - |
| Sphingosine 1-phosphate receptor 2 | EC50 | = | 5500.0 | nM | 5.26 | Agonist activity at human S1P2 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 5500.0 | nM | 5.26 | Agonist activity at human S1P4 expressed in bla TANGO U2OS cells assessed as inh... | - |
Data from ChEMBL 36 via Core Engine