Compound Detail
CHEMBL195661
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Basic Information
| ChEMBL ID | CHEMBL195661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTBDAFLSBDGPEA-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
143.2
MW (Da)
2.54
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Cytochrome P450 2A5 CHEMBL4085 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration against recombinant human cytochrome P450 1A2 | 15916432 |
| Cytochrome P450 2A5 | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory concentration against mouse cytochrome P450 2A5 | 15658857 |
| Cytochrome P450 2A5 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of mouse CYP2A5 | 19110342 |
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 |
| 27112450 | 10.1016/j.bmc.2016.04.005 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine