Compound Detail
CHEMBL1834568
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Basic Information
| ChEMBL ID | CHEMBL1834568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUQAZBULPWCWPQ-VQHVLOKHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
4.11
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| RT-112 CHEMBL614145 | IC50 | 5.51 | 5.51 | 3100.0 | 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 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after... | 22449016 |
| RT-112 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human RT112 cells after 48 hrs by MTT assay | 21908193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21908193 | 10.1016/j.bmc.2011.08.015 | RT-112 | 6 |
| 22449016 | 10.1021/jm2016528 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 22449016 | 10.1021/jm2016528 | HEK293 | 2 |
| 22449016 | 10.1021/jm2016528 | ATP-dependent translocase ABCB1 | 1 |
| 22449016 | 10.1021/jm2016528 | Multidrug resistance-associated protein 1 | 1 |
| 22449016 | 10.1021/jm2016528 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine