Compound Detail
CHEMBL76553
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Basic Information
| ChEMBL ID | CHEMBL76553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXJMWAGIFVRLTO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.48
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Kd 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | Kd | 5.89 | 5.89 | 1288.2 | 1 |
| ADMET CHEMBL612558 | Kd | 5.89 | 5.89 | 1300.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.55 | 5.535 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 1300.0 | nM | 5.89 | Effect of Chrysin Alkylation on the Binding to PgP Cytosolic Domain. | 11262086 |
| ATP-dependent translocase ABCB1 | Kd | = | 1288.25 | nM | 5.89 | Binding affinity to ABCB1 nucleotide binding domain 2 | 21723648 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | 21354800 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | 21354800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262086 | 10.1021/jm991128y | ADMET | 3 |
| 15828817 | 10.1021/jm040770b | HT-29 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 11262086 | 10.1021/jm991128y | No relevant target | 1 |
| 11262086 | 10.1021/jm991128y | K562 | 1 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | A2780 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | MCF7 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Unchecked | 1 |
| 21723648 | 10.1016/j.ejmech.2011.06.008 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine