Compound Detail
CHEMBL368883
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL368883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNHXJOCWNHZKLQ-UHFFFAOYSA-N |
3
Targets
15
Activities
2
Assay Types
3
PK Parameters
18
Publications
0
Known Names
Molecular Properties
159.2
MW (Da)
1.58
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 5.99
Ki 5 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.6 | 6.4533 | 250.0 | 3 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.99 | 5.8767 | 1020.0 | 3 |
| Cytochrome P450 2E1 CHEMBL5281 | Ki | 4.26 | 4.26 | 54500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.12 | 4.12 | 76000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.217 | hr | Homo sapiens |
| T1/2 | 2.217 | hr | Homo sapiens |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 250.0 | nM | 6.6 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 250.0 | nM | 6.6 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2A6 | Ki | = | 700.0 | nM | 6.16 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A6 | IC50 | = | 1500.0 | nM | 5.82 | Inhibitory concentration value against human cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2E1 | Ki | = | 54500.0 | nM | 4.26 | Inhibition of human CYP2E1 | 17125252 |
| Cytochrome P450 3A4 | Ki | = | 76000.0 | nM | 4.12 | Inhibition of human CYP3A4 | 17125252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | ADMET | 6 |
| 17125252 | 10.1021/jm060519r | ADMET | 6 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 2 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 3A4 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2E1 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2B6 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C9 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C19 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2D6 | 1 |
| 17125252 | 10.1021/jm060519r | Mus musculus | 1 |
| 17125252 | 10.1021/jm060519r | Liver microsomes | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2A6 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 3A4 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2E1 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2C9 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2C19 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2D6 | 1 |
| 17125252 | 10.1021/jm060519r | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine