Compound Detail
CHEMBL476292
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Basic Information
| ChEMBL ID | CHEMBL476292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YURQMHCZHLMHIB-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
3.40
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.72 | 4.53 | 19000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 4.4 | 4.4 | 39500.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.19 | 4.19 | 64000.0 | 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 | = | 19000.0 | nM | 4.72 | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | 21354800 |
| Unchecked | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of P-gp expressed in A2780adr cells by calcein AM accumulation assay | 21354800 |
| Androgen receptor | IC50 | = | 39500.0 | nM | 4.4 | Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhi... | 19592245 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | 21354800 |
| ATP-dependent translocase ABCB1 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow ... | 21354800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Androgen receptor | 2 |
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Glucocorticoid receptor | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Unchecked | 2 |
| 469554 | 10.1021/np50001a002 | CCRF S-180 | 1 |
| 469554 | 10.1021/np50001a002 | L1210 | 1 |
| 469554 | 10.1021/np50001a002 | CA-755 | 1 |
| 19307119 | 10.1016/j.bmcl.2009.03.017 | HEK293 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | MCF7 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | ATP-dependent translocase ABCB1 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine