Compound Detail
CHEMBL2420087
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2420087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKKFAWYMSIFENP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.34
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.14 | 5.98 | 724.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.37 | 5.37 | 4270.0 | 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 | = | 724.0 | nM | 6.14 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... | 23851114 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... | 23851114 |
| ATP-dependent translocase ABCB1 | IC50 | = | 4270.0 | nM | 5.37 | Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells ... | 23851114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | Multidrug resistance-associated protein 1 | 1 |
| 23851114 | 10.1016/j.ejmech.2013.06.035 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine