Compound Detail
CHEMBL195338
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Basic Information
| ChEMBL ID | CHEMBL195338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTPNRXUCIXHOKM-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
162.6
MW (Da)
3.49
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.75 | 4.75 | 17988.7 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
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 |
| Cytochrome P450 2A6 | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory concentration against human cytochrome P450 2A6 | 15658857 |
| Cytochrome P450 2A6 | IC50 | = | 17988.71 | nM | 4.75 | Inhibition of human CYP2A6 | 19110342 |
| Cytochrome P450 1A2 | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory concentration against recombinant human cytochrome P450 1A2 | 15916432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916432 | 10.1021/jm0489713 | Cytochrome P450 1A2 | 1 |
| 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 |
| 17629592 | 10.1016/j.ejmech.2007.05.007 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine