Compound Detail
CHEMBL4076800
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 | CHEMBL4076800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJOIFEWZZYPZND-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
4.14
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.8
IC50 1 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.69 | 5.69 | 2040.0 | 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 | EC50 | = | 16.0 | nM | 7.8 | Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i... | 29547272 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accum... | 29547272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29547272 | 10.1021/acs.jmedchem.7b01012 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 29547272 | 10.1021/acs.jmedchem.7b01012 | MDCK-II | 2 |
Data from ChEMBL 36 via Core Engine