Compound Detail
CHEMBL193373
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Basic Information
| ChEMBL ID | CHEMBL193373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHLHPRDBBAGVEG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
146.2
MW (Da)
2.21
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A5 CHEMBL4085 | IC50 | 4.85 | 4.85 | 13995.9 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.28 | 4.28 | 51999.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A5 | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory concentration against mouse cytochrome P450 2A5 | 15658857 |
| Cytochrome P450 2A5 | IC50 | = | 13995.87 | nM | 4.85 | Inhibition of mouse CYP2A5 | 19110342 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14800.0 | nM | 4.83 | Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as ... | 24794105 |
| Amine oxidase [flavin-containing] B | IC50 | = | 18600.0 | nM | 4.73 | Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as ... | 24794105 |
| Cytochrome P450 2A6 | IC50 | = | 52000.0 | nM | 4.28 | Inhibitory concentration against human cytochrome P450 2A6 | 15658857 |
| Cytochrome P450 2A6 | IC50 | = | 51999.6 | nM | 4.28 | Inhibition of human CYP2A6 | 19110342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A6 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A5 | 1 |
| 15658857 | 10.1021/jm049536b | ADMET | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A5 | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A6 | 1 |
| 24794105 | 10.1016/j.bmcl.2014.04.021 | Amine oxidase [flavin-containing] A | 1 |
| 24794105 | 10.1016/j.bmcl.2014.04.021 | Amine oxidase [flavin-containing] B | 1 |
| 24794105 | 10.1016/j.bmcl.2014.04.021 | Unchecked | 1 |
| 31550661 | 10.1016/j.ejmech.2019.111703 | Heme oxygenase 1 | 1 |
| 31550661 | 10.1016/j.ejmech.2019.111703 | Heme oxygenase 2 | 1 |
Data from ChEMBL 36 via Core Engine