Compound Detail
CHEMBL5201117
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CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5201117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPORJXUOCPWXIH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5222534 |
| Active Moiety | CHEMBL5222534 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.14
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.55 | 6.55 | 279.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 279.0 | nM | 6.55 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K... | 35077170 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 283.0 | nM | 6.55 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 2... | 35077170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35077170 | 10.1021/acs.jmedchem.1c01979 | ADMET | 3 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Sphingosine 1-phosphate receptor 1 | 2 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Sphingosine 1-phosphate receptor 3 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 1A2 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2C19 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2D6 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 2C9 | 1 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine