Compound Detail
CHEMBL100917
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Basic Information
| ChEMBL ID | CHEMBL100917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXRLOUATLDLSKJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
192.3
MW (Da)
2.67
ALogP
2
HBA
2
HBD
44.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant human Cytochrome P450 2D6 | 11714595 |
| Cytochrome P450 2C9 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of recombinant human Cytochrome P450 2C9 | 11714595 |
| Cytochrome P450 3A4 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of recombinant human Cytochrome P450 3A4 | 11714595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714595 | 10.1016/s0960-894x(01)00614-x | Homo sapiens | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 2C9 | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 2D6 | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine