Compound Detail
CHEMBL471067
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Basic Information
| ChEMBL ID | CHEMBL471067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMLDZDDTZKXJLU-JKSUJKDBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
3.02
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 6.75 | 6.75 | 177.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.02 | 4.02 | 95700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 177.0 | nM | 6.75 | Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formald... | 16248836 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
| Cytochrome P450 2D6 | IC50 | = | 95700.0 | nM | 4.02 | Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277312 | 10.1021/np50100a011 | NON-PROTEIN TARGET | 11 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 2 |
| 8277312 | 10.1021/np50100a011 | Col2 | 1 |
| 24617915 | 10.1021/np4009706 | No relevant target | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 8277312 | 10.1021/np50100a011 | KB | 1 |
| 8277312 | 10.1021/np50100a011 | ZR-75-1 | 1 |
| 8277312 | 10.1021/np50100a011 | Lu1 | 1 |
| 8277312 | 10.1021/np50100a011 | LNCaP | 1 |
| 8277312 | 10.1021/np50100a011 | HT | 1 |
| 11000026 | 10.1021/np0001575 | Unchecked | 1 |
| 8277312 | 10.1021/np50100a011 | A-431 | 1 |
| 8277312 | 10.1021/np50100a011 | Candida albicans | 1 |
| 8277312 | 10.1021/np50100a011 | P388 | 1 |
| 8277312 | 10.1021/np50100a011 | Artemia | 1 |
| 12141878 | 10.1021/np020042w | Unchecked | 1 |
| 11000026 | 10.1021/np0001575 | NON-PROTEIN TARGET | 1 |
| 11000026 | 10.1021/np0001575 | Ornithine decarboxylase | 1 |
Data from ChEMBL 36 via Core Engine