Compound Detail
CHEMBL3342118
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CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3342118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZMLHPUOXOGGFV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
5.30
ALogP
11
HBA
1
HBD
128.4
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.58
IC50 1 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.34 | 4.34 | 46000.0 | 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 | = | 2600.0 | nM | 5.58 | Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA ... | 25311564 |
| Unchecked | EC50 | = | 6400.0 | nM | 5.19 | Modulation of P-gp mediated drug efflux in human MES-SA cells assessed as accumu... | 25311564 |
| Multidrug resistance-associated protein 1 | EC50 | = | 12400.0 | nM | 4.91 | Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells... | 25311564 |
| Unchecked | IC50 | = | 46000.0 | nM | 4.34 | Antagonist activity at calcium channel in rat A7R5 cells assessed as inhibition ... | 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