Compound Detail
CHEMBL4753800
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COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-n3cc(-c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL4753800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIWXHIKHFPNMCO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
800.9
MW (Da)
6.19
ALogP
13
HBA
1
HBD
148.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.79 | 5.79 | 1623.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 144.0 | nM | 6.84 | Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... | 32105979 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1623.0 | nM | 5.79 | Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured ... | 32105979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32105979 | 10.1016/j.ejmech.2020.112133 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | ATP-dependent translocase ABCB1 | 2 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine