Compound Detail
CHEMBL3640760
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Basic Information
| ChEMBL ID | CHEMBL3640760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLRUVKPUJIHPCF-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
175.3
MW (Da)
3.12
ALogP
2
HBA
0
HBD
12.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 170.0 | nM | 6.77 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2A6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2A6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine