Compound Detail
CHEMBL3921214
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CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N(C)C)no2)cc1C#N.Cl
Basic Information
| ChEMBL ID | CHEMBL3921214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IANYXLDHLUODAK-ZMBIFBSDSA-N |
| Parent Compound | CHEMBL3991184 |
| Active Moiety | CHEMBL3991184 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
3.73
ALogP
7
HBA
1
HBD
104.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.89 | 9.89 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.89 | 7.89 | 12.9 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | EC50 | 5.18 | 5.18 | 6662.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.05 | 5.05 | 8816.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.13 | nM | 9.89 | Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 12.9 | nM | 7.89 | Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inh... | - |
| Sphingosine 1-phosphate receptor 2 | EC50 | = | 6662.0 | nM | 5.18 | Agonist activity at human S1P2 expressed in CRE-bla CHOK1 cells assessed as inhi... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 8816.0 | nM | 5.05 | Agonist activity at human S1P3 Galpha5 expressed in NFAT-bla HEK293T cells asses... | - |
Data from ChEMBL 36 via Core Engine