Compound Detail
CHEMBL4800631
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Basic Information
| ChEMBL ID | CHEMBL4800631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEDYSFDWUDWTJH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
5.37
ALogP
5
HBA
2
HBD
73.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
EC50 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.59 | 7.59 | 25.5 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.55 | 6.55 | 283.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.35 | 5.35 | 4470.0 | 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 | = | 25.5 | nM | 7.59 | Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as pote... | 33454462 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 283.0 | nM | 6.55 | Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as redu... | 33454462 |
| ATP-dependent translocase ABCB1 | IC50 | = | 4470.0 | nM | 5.35 | 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 | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | Multidrug resistance-associated protein 1 | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | MDCK-II | 2 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | Unchecked | 1 |
| 33454462 | 10.1016/j.ejmech.2020.113045 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine