Compound Detail
CHEMBL360998
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Basic Information
| ChEMBL ID | CHEMBL360998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJHSLLRNPASXIS-UHFFFAOYSA-N |
2
Targets
13
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
202.3
MW (Da)
2.40
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 4.85
IC50 6 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.85 | 4.5033 | 14200.0 | 3 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.55 | 4.55 | 28300.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 4.1 | 4.1 | 79000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.517 | hr | Homo sapiens |
| T1/2 | 5.517 | 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 | = | 14200.0 | nM | 4.85 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 28300.0 | nM | 4.55 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2A6 | IC50 | = | 28300.0 | nM | 4.55 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 2A6 | Ki | = | 47200.0 | nM | 4.33 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 47200.0 | nM | 4.33 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2C19 | Ki | = | 79000.0 | nM | 4.1 | Inhibition of human CYP2C19 | 17125252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125252 | 10.1021/jm060519r | ADMET | 6 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 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