Compound Detail
CHEMBL4798617
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CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1)C(=O)N[C@H](C(=O)OC)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4798617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXYRDFXYTBPYIB-PLZPTFKGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
601.5
MW (Da)
4.59
ALogP
7
HBA
2
HBD
123.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.16 | 7.16 | 70.0 | 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 | = | 70.0 | nM | 7.16 | Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibit... | 32653696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32653696 | 10.1016/j.ejmech.2020.112503 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 32653696 | 10.1016/j.ejmech.2020.112503 | ATP-dependent translocase ABCB1 | 2 |
| 32653696 | 10.1016/j.ejmech.2020.112503 | Multidrug resistance-associated protein 1 | 2 |
| 32653696 | 10.1016/j.ejmech.2020.112503 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine