Compound Detail
CHEMBL3342134
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CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3342134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEIFSVSFDAUGGV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.83
ALogP
10
HBA
1
HBD
132.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.47
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at calcium channel in rat A7R5 cells assessed as inhibition ... | 25311564 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 3400.0 | nM | 5.47 | Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA ... | 25311564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25311564 | 10.1016/j.bmc.2014.09.023 | Unchecked | 2 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | Multidrug resistance-associated protein 1 | 1 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 25311564 | 10.1016/j.bmc.2014.09.023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine