Compound Detail
CHEMBL5077301
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COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-n6ccnc6)ccc5o4)n3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL5077301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POILDAQOHMNGEW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
754.8
MW (Da)
5.51
ALogP
14
HBA
1
HBD
160.9
PSA (Ų)
0.17
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.48 | 5.48 | 3341.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 3341.0 | nM | 5.48 | 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 | 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