Compound Detail
CHEMBL5176383
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CC(C)Oc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5176383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIDJHEDYGGYGFI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5221331 |
| Active Moiety | CHEMBL5221331 |
1
Targets
2
Activities
1
Assay Types
16
PK Parameters
11
Publications
0
Known Names
Molecular Properties
428.9
MW (Da)
4.51
ALogP
5
HBA
1
HBD
71.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.15 | 8.04 | 7.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14830.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 23109.9 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 931.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5044.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 149.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3872.52 | nM | Rattus norvegicus |
| Cmax | 9276.79 | nM | Canis lupus familiaris |
| F | 54.2 | % | Rattus norvegicus |
| F | 31.8 | % | Canis lupus familiaris |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
| T1/2 | 4.9 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Tmax | 0.9 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 7.03 | nM | 8.15 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K... | 35077170 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 11.8 | nM | 7.93 | 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 | 20 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Mus musculus | 6 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Unchecked | 5 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Sphingosine 1-phosphate receptor 1 | 2 |
| 35077170 | 10.1021/acs.jmedchem.1c01979 | Rattus norvegicus | 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