Compound Detail
CHEMBL1522291
NICOTYRINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1522291 |
| Name | NICOTYRINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYFOJXFXERAMLS-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
158.2
MW (Da)
2.09
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Kd 2 meas. best 5.09
Ki 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.66 | 5.66 | 2200.0 | 2 |
| Cytochrome P450 2A13 CHEMBL3542436 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
| Cytochrome P450 2A13 CHEMBL3542436 | Kd | 5.09 | 5.09 | 8200.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Kd | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2A6 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A13 | Ki | = | 5600.0 | nM | 5.25 | Mixed inhibition of CYP2A13 (unknown origin) | 22696418 |
| Cytochrome P450 2A6 | Ki | = | 7500.0 | nM | 5.12 | Mixed inhibition of CYP2A6 (unknown origin) | 22696418 |
| Cytochrome P450 2A13 | Kd | = | 8200.0 | nM | 5.09 | Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as i... | 22696418 |
| Cytochrome P450 2A6 | Kd | = | 71000.0 | nM | 4.15 | Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as in... | 22696418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.20.33 | Unchecked | 4 |
| - | 10.1584/jpestics.17.4_231 | No relevant target | 2 |
| - | 10.1584/jpestics.20.33 | Acetylcholine receptor subunit alpha | 2 |
| 22696418 | 10.1124/dmd.112.045161 | ADMET | 2 |
| 22696418 | 10.1124/dmd.112.045161 | Cytochrome P450 2A6 | 2 |
| 22696418 | 10.1124/dmd.112.045161 | Cytochrome P450 2A13 | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 2A6 | 1 |
| - | 10.1584/jpestics.17.4_231 | Unchecked | 1 |
| - | 10.1584/jpestics.17.4_231 | Nicotinic acetylcholine receptor alpha 5 subunit | 1 |
| - | 10.1584/jpestics.17.4_231 | Acetylcholinesterase | 1 |
| - | 10.1584/jpestics.17.4_231 | Musca domestica | 1 |
Data from ChEMBL 36 via Core Engine