Compound Detail
CHEMBL3342121
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CCCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3342121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTJUBPNJCYQJKF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
6.08
ALogP
10
HBA
1
HBD
119.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.4
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 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 | = | 400.0 | nM | 6.4 | Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA ... | 25311564 |
| Unchecked | EC50 | = | 1500.0 | nM | 5.82 | Modulation of P-gp mediated drug efflux in human MES-SA cells assessed as accumu... | 25311564 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | 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