Compound Detail
CHEMBL4060820
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Basic Information
| ChEMBL ID | CHEMBL4060820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWDOAGVEAWCPHG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.37
ALogP
10
HBA
2
HBD
111.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.75 | 4.75 | 17960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as i... | 33280384 |
| A549 | IC50 | = | 17960.0 | nM | 4.75 | Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay | 27769034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27769034 | 10.1016/j.ejmech.2016.10.021 | MGC-803 | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | ECa-109 cell line | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | A549 | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | PC-9 | 2 |
| 33280384 | 10.1021/acs.jmedchem.0c01741 | ATP-dependent translocase ABCB1 | 2 |
| 27769034 | 10.1016/j.ejmech.2016.10.021 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine