Compound Detail
CHEMBL4066318
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Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc21
Basic Information
| ChEMBL ID | CHEMBL4066318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBTRYOOWSNZONU-YAIPVLFQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
829.7
MW (Da)
4.20
ALogP
13
HBA
5
HBD
211.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C8 CHEMBL3721 | Ki | 7.66 | 7.47 | 22.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 4.26 | 4.26 | 54600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C8 | Ki | = | 22.0 | nM | 7.66 | Reversible inhibition of CYP2C8 in human liver microsomes after 5 mins by LC-MS/... | 28653847 |
| Cytochrome P450 2C8 | Ki | = | 52.1 | nM | 7.28 | Time dependent inhibition of CYP2C8 in human liver microsomes after 5 mins by LC... | 28653847 |
| Cytochrome P450 1A2 | Ki | = | 54600.0 | nM | 4.26 | Inactivation of CYP1A2 in human liver microsomes after 5 mins by LC-MS/MS analys... | 28653847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28653847 | 10.1021/acs.jmedchem.7b00510 | Cytochrome P450 2C8 | 3 |
| 28653847 | 10.1021/acs.jmedchem.7b00510 | Cytochrome P450 1A2 | 2 |
Data from ChEMBL 36 via Core Engine