Compound Detail
CHEMBL258909
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Basic Information
| ChEMBL ID | CHEMBL258909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRAUGJQOFHLBMH-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.11
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.84 | 6.5275 | 144.5 | 4 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.62 | 4.62 | 23988.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 144.54 | nM | 6.84 | Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 144.54 | nM | 6.84 | Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... | 18678495 |
| ATP-dependent translocase ABCB1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... | 19250834 |
| ATP-dependent translocase ABCB1 | IC50 | = | 645.65 | nM | 6.19 | Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay | 18083034 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 23988.33 | nM | 4.62 | Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ... | 18678495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083034 | 10.1016/j.bmc.2007.11.057 | ATP-dependent translocase ABCB1 | 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