Compound Detail
CHEMBL1935212
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Basic Information
| ChEMBL ID | CHEMBL1935212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLWVNUOUJXQVQQ-FMIVXFBMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
4.45
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.25 | 5.085 | 5680.0 | 2 |
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 | = | 5680.0 | nM | 5.25 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 11890.0 | nM | 4.92 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | ATP-dependent translocase ABCB1 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine