Compound Detail
CHEMBL3885031
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Basic Information
| ChEMBL ID | CHEMBL3885031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKYIDDAAYUDZCN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
4.71
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.88 | 6.875 | 131.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.71 | 4.71 | 19400.0 | 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 | = | 131.0 | nM | 6.88 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 27676469 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 136.0 | nM | 6.87 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 27676469 |
| ATP-dependent translocase ABCB1 | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM... | 27676469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27676469 | 10.1016/j.ejmech.2016.09.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 27676469 | 10.1016/j.ejmech.2016.09.010 | ATP-dependent translocase ABCB1 | 2 |
Data from ChEMBL 36 via Core Engine