Compound Detail
CHEMBL4097071
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Basic Information
| ChEMBL ID | CHEMBL4097071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIXHUWSCQWCPGQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.96
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.26
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.92 | 6.92 | 119.6 | 1 |
| K562 CHEMBL385 | IC50 | 4.26 | 4.26 | 55420.0 | 1 |
| K562/A02 CHEMBL4296448 | IC50 | 4.13 | 4.13 | 74890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 119.6 | nM | 6.92 | Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamyc... | 28301155 |
| K562 | IC50 | = | 55420.0 | nM | 4.26 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 28301155 |
| K562/A02 | IC50 | = | 74890.0 | nM | 4.13 | Cytotoxicity against human K562/A02 cells overexpressing P-gp after 48 hrs by MT... | 28301155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28301155 | 10.1021/acs.jmedchem.6b01879 | ATP-dependent translocase ABCB1 | 12 |
| 28301155 | 10.1021/acs.jmedchem.6b01879 | K562/A02 | 4 |
| 28301155 | 10.1021/acs.jmedchem.6b01879 | Unchecked | 2 |
| 28301155 | 10.1021/acs.jmedchem.6b01879 | K562 | 1 |
| 28301155 | 10.1021/acs.jmedchem.6b01879 | GES1 | 1 |
Data from ChEMBL 36 via Core Engine