Compound Detail
CHEMBL518645
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL518645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOPNQMNIILJCSL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.04
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.85 | 5.85 | 1412.5 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.82 | 4.82 | 15135.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1412.54 | nM | 5.85 | Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... | 18678495 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 15135.61 | nM | 4.82 | Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ... | 18678495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine