Compound Detail
CHEMBL4878833
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COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccsc4)n3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL4878833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHZVKWLSLDMHTR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
5.28
ALogP
11
HBA
1
HBD
112.9
PSA (Ų)
0.21
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 8.19 | 7.685 | 6.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 6.4 | nM | 8.19 | Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase... | 33729781 |
| ATP-dependent translocase ABCB1 | EC50 | = | 66.2 | nM | 7.18 | Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as in... | 33729781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33729781 | 10.1021/acs.jmedchem.0c01826 | ATP-dependent translocase ABCB1 | 2 |
| 33729781 | 10.1021/acs.jmedchem.0c01826 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine