Compound Detail
CHEMBL2420091
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Basic Information
| ChEMBL ID | CHEMBL2420091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNZVLQLHSXVIDH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
4.64
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.37 | 6.35 | 426.0 | 2 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.66 | 4.66 | 21900.0 | 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 | = | 426.0 | nM | 6.37 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... | 23851114 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 468.0 | nM | 6.33 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... | 23851114 |
| ATP-dependent translocase ABCB1 | IC50 | = | 21900.0 | nM | 4.66 | Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells ... | 23851114 |
| Multidrug resistance-associated protein 1 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as ca... | 23851114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | MDCK | 4 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Unchecked | 2 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | ATP-dependent translocase ABCB1 | 1 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine