Compound Detail
CHEMBL5076816
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COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5076816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDDZMWUDZQHVIG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
5.53
ALogP
12
HBA
1
HBD
142.4
PSA (Ų)
0.18
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.69 | 5.69 | 2037.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 day... | 34928144 |
| Cytochrome P450 3A4 | IC50 | = | 2037.0 | nM | 5.69 | Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubat... | 34928144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34928144 | 10.1021/acs.jmedchem.1c01272 | ADMET | 3 |
| 34928144 | 10.1021/acs.jmedchem.1c01272 | MES-SA/Dx5 | 1 |
| 34928144 | 10.1021/acs.jmedchem.1c01272 | Cytochrome P450 3A4 | 1 |
| 34928144 | 10.1021/acs.jmedchem.1c01272 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine