Compound Detail
CHEMBL1998478
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Basic Information
| ChEMBL ID | CHEMBL1998478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKQKSPQAKIHFMF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
383.3
MW (Da)
3.94
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37700.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 16904.05 | nM | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 680.0 | nM | 6.17 | Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membran... | 26509640 |
| cAMP-dependent protein kinase catalytic subunit PRKX | Ki | = | 2511.89 | nM | 5.6 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | Ki | = | 3162.28 | nM | 5.5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Mus musculus | 4 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 5 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 1 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | No relevant target | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Molecular identity unknown | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | ADMET | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 1A2 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 2C9 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 2D6 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 3A4 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine