Compound Detail
CHEMBL3344541
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COc1ccc(C(=O)c2sc3nc(C)c(C(C)=O)c(-c4cc(OC)c(OC)c(OC)c4)c3c2N)cc1
Basic Information
| ChEMBL ID | CHEMBL3344541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILTHGBCIUFBFBA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.32
ALogP
9
HBA
1
HBD
110.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.58
IC50 1 meas. best 4.85
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 | 5.42 | 5.42 | 3800.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 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 | = | 3800.0 | nM | 5.42 | Modulation of P-gp mediated drug efflux in human MES-SA cells assessed as accumu... | 25311564 |
| Multidrug resistance-associated protein 1 | EC50 | = | 6600.0 | nM | 5.18 | Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells... | 25311564 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | 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