Compound Detail
CHEMBL4798521
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Basic Information
| ChEMBL ID | CHEMBL4798521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNKPNPQRZWSNLA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
5.21
ALogP
6
HBA
3
HBD
93.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.83
IC50 2 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.83 | 6.83 | 147.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 4.46 | 4.46 | 34400.0 | 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 | EC50 | = | 147.0 | nM | 6.83 | Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as pote... | 33454462 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 223.0 | nM | 6.65 | Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as redu... | 33454462 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed... | 33454462 |
| ATP-dependent translocase ABCB1 | EC50 | = | 34400.0 | nM | 4.46 | Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed... | 33454462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454462 | 10.1016/j.ejmech.2020.113045 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 6 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | ATP-dependent translocase ABCB1 | 3 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | Multidrug resistance-associated protein 1 | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | Unchecked | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | MDCK-II | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | ADMET | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine