Compound Detail
CHEMBL2158558
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Basic Information
| ChEMBL ID | CHEMBL2158558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJORFSBXGDSFOQ-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.91
ALogP
4
HBA
1
HBD
61.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.85
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 7.85 | 7.835 | 14.0 | 2 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.85 | 6.85 | 140.0 | 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 | = | 14.0 | nM | 7.85 | Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i... | 29547272 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 15.0 | nM | 7.82 | Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... | 28471656 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior... | 23017888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28471656 | 10.1021/acs.jmedchem.7b00441 | MDCK-II | 2 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 29547272 | 10.1021/acs.jmedchem.7b01012 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine