Compound Detail
CHEMBL442464
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Basic Information
| ChEMBL ID | CHEMBL442464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPEFHOQGDRRMFK-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.47
ALogP
6
HBA
1
HBD
93.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.32 | 5.2775 | 4786.3 | 4 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.4 | 4.255 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 4786.3 | nM | 5.32 | Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... | 19250834 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5495.41 | nM | 5.26 | Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5495.41 | nM | 5.26 | Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... | 18678495 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay | 19932960 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 77600.0 | nM | 4.11 | Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining | 19932960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083034 | 10.1016/j.bmc.2007.11.057 | ATP-dependent translocase ABCB1 | 2 |
| 19932960 | 10.1016/j.bmcl.2009.11.004 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 18678495 | 10.1016/j.bmc.2008.07.034 | ATP-dependent translocase ABCB1 | 1 |
| 18678495 | 10.1016/j.bmc.2008.07.034 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 19250834 | 10.1016/j.bmc.2009.01.072 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine