Compound Detail
CHEMBL13210
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Basic Information
| ChEMBL ID | CHEMBL13210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYSYLWYGCWTJSG-XFXZXTDPSA-N |
5
Targets
19
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
2.41
ALogP
1
HBA
0
HBD
26.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 4.8
EC50 2 meas. best 8.22
Ki 2 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.22 | 7.49 | 6.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Retinoid isomerohydrolase CHEMBL4523514 | Ki | 4.28 | 4.28 | 53000.0 | 1 |
| Retinoid isomerohydrolase CHEMBL4523147 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Retinoid isomerohydrolase CHEMBL4523306 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.025 | hr | - |
| T1/2 | 0.01 | hr | - |
| t1/2 | - | - | - |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 6.026 | nM | 8.22 | Potentiation of SNP-induced vasorelaxant activity in Sprague-Dawley rat endothel... | 27162124 |
| Aorta | EC50 | = | 173.78 | nM | 6.76 | Vasoprotective activity against oxidative stress-induced impairment of ACh-stimu... | 27162124 |
| Rattus norvegicus | IC50 | = | 16000.0 | nM | 4.8 | In vitro inhibitory concentration against lipid peroxidation (LPO) | 15896960 |
| Retinoid isomerohydrolase | Ki | = | 53000.0 | nM | 4.28 | Uncompetitive inhibition of recombinant chicken RPE65 assessed as reduction in s... | - |
| Retinoid isomerohydrolase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of RPE65 in rat RPE microsomes assessed as reduction in isomero-hydro... | - |
| Retinoid isomerohydrolase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in isomero-hy... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27162124 | 10.1016/j.ejmech.2016.04.067 | Aorta | 6 |
| 15896960 | 10.1016/j.bmcl.2005.04.043 | Rattus norvegicus | 5 |
| 22126405 | 10.1021/jm201105a | No relevant target | 4 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | No relevant target | 4 |
| 23437893 | 10.1021/jm301866e | ADMET | 4 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | A549 | 4 |
| 20527971 | 10.1021/jm100212x | NON-PROTEIN TARGET | 3 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | ADMET | 3 |
| 17649989 | 10.1021/jm0706968 | NON-PROTEIN TARGET | 3 |
| 17649989 | 10.1021/jm0706968 | Unchecked | 3 |
| 23437893 | 10.1021/jm301866e | Liver | 3 |
| 16640342 | 10.1021/jm060027e | Mixed cortical cells | 3 |
| 20527971 | 10.1021/jm100212x | Unchecked | 3 |
| 21071218 | 10.1016/j.bmcl.2010.10.037 | Rattus norvegicus | 3 |
| 8960560 | 10.1021/jm960244n | Unchecked | 3 |
| 23437893 | 10.1021/jm301866e | NIH3T3 | 3 |
| 10853663 | 10.1016/s0960-894x(00)00122-0 | HT-22 | 3 |
| 16640342 | 10.1021/jm060027e | Radical scavenging activity | 2 |
| 8960560 | 10.1021/jm960244n | Rattus norvegicus | 2 |
| 8960560 | 10.1021/jm960244n | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine