Compound Detail
CHEMBL3092483
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Basic Information
| ChEMBL ID | CHEMBL3092483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPEXIJINZNZJDD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
5.07
ALogP
7
HBA
1
HBD
74.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.38 | 6.295 | 420.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.11 | 5.11 | 7820.0 | 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 | = | 420.0 | nM | 6.38 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 24184213 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A acc... | 24184213 |
| ATP-dependent translocase ABCB1 | IC50 | = | 3490.0 | nM | 5.46 | Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Cal... | 24184213 |
| Multidrug resistance-associated protein 1 | IC50 | = | 7820.0 | nM | 5.11 | Inhibition of MRP1 in human 2008 cells assessed as Calcein AM accumulation treat... | 24184213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24184213 | 10.1016/j.bmc.2013.10.007 | Multidrug resistance-associated protein 1 | 2 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | ATP-dependent translocase ABCB1 | 2 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
Data from ChEMBL 36 via Core Engine