Compound Detail
CHEMBL385023
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Basic Information
| ChEMBL ID | CHEMBL385023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CORPZWBVJRCLMW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
136.2
MW (Da)
0.97
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Ki 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | 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 | = | 6600.0 | nM | 5.18 | Inhibition of human CYP2A6 | 17125252 |
| Cytochrome P450 2A6 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125252 | 10.1021/jm060519r | ADMET | 6 |
| 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