Compound Detail
CHEMBL4084461
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Basic Information
| ChEMBL ID | CHEMBL4084461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPYLSUUYWSRWKK-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
5.44
ALogP
4
HBA
3
HBD
113.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 6.67 | 6.66 | 212.0 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.95 | 5.66 | 1120.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 212.0 | nM | 6.67 | Potentiation of mitoxantrone induced antiproliferative activity against human H4... | 28916341 |
| NCI-H460 | IC50 | = | 221.0 | nM | 6.66 | Potentiation of mitoxantrone induced antiproliferative activity against human H4... | 28916341 |
| NCI-H460 | IC50 | = | 225.0 | nM | 6.65 | Potentiation of mitoxantrone induced antiproliferative activity against human H4... | 28916341 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1120.0 | nM | 5.95 | Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... | 28916341 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2563.0 | nM | 5.59 | Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... | 28916341 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3662.0 | nM | 5.44 | Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... | 28916341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28916341 | 10.1016/j.bmcl.2017.09.009 | Unchecked | 4 |
| 28916341 | 10.1016/j.bmcl.2017.09.009 | NCI-H460 | 4 |
| 28916341 | 10.1016/j.bmcl.2017.09.009 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
Data from ChEMBL 36 via Core Engine