Compound Detail
CHEMBL3883590
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Basic Information
| ChEMBL ID | CHEMBL3883590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZJNOIQBYQXEEZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
4.24
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.89 | 6.79 | 129.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.36 | 6.36 | 434.0 | 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 | = | 129.0 | nM | 6.89 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 27676469 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 204.0 | nM | 6.69 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 27676469 |
| ATP-dependent translocase ABCB1 | IC50 | = | 434.0 | nM | 6.36 | 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 | 3 |
Data from ChEMBL 36 via Core Engine