Compound Detail
CHEMBL4083108
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Basic Information
| ChEMBL ID | CHEMBL4083108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMXWNGLRHRYITD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
3.46
ALogP
5
HBA
1
HBD
74.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.66
IC50 1 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 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.88 | 6.88 | 132.0 | 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 | = | 22.0 | nM | 7.66 | Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... | 28471656 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 132.0 | nM | 6.88 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 28471656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28471656 | 10.1021/acs.jmedchem.7b00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | MDCK-II | 2 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine