Compound Detail
CHEMBL4877841
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COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4O)n3)c1)CC2
Basic Information
| ChEMBL ID | CHEMBL4877841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFPDKFRRKZGDQI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
4.71
ALogP
8
HBA
3
HBD
108.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| K562/A02 CHEMBL4296448 | IC50 | 4.28 | 4.28 | 52340.0 | 1 |
| MDCK-II CHEMBL4296466 | IC50 | 4.04 | 4.04 | 91360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.03 | nM | 7.92 | Reversal of BCRP-mediated multidrug resistance in MDCK-II cells assessed as pote... | 33938746 |
| ATP-dependent translocase ABCB1 | IC50 | = | 920.0 | nM | 6.04 | Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... | 33938746 |
| K562/A02 | IC50 | = | 52340.0 | nM | 4.28 | Cytotoxicity against P-gp overexpressing human K562/A02 cells incubated for 48 h... | 33938746 |
| MDCK-II | IC50 | = | 91360.0 | nM | 4.04 | Cytotoxicity against MDCK-II cells incubated for 48 hrs by MTT assay | 33938746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33938746 | 10.1021/acs.jmedchem.1c00246 | MDCK-II | 2 |
| 33938746 | 10.1021/acs.jmedchem.1c00246 | ATP-dependent translocase ABCB1 | 2 |
| 33938746 | 10.1021/acs.jmedchem.1c00246 | Unchecked | 2 |
| 33938746 | 10.1021/acs.jmedchem.1c00246 | K562 | 1 |
| 33938746 | 10.1021/acs.jmedchem.1c00246 | K562/A02 | 1 |
| 33938746 | 10.1021/acs.jmedchem.1c00246 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine