Compound Detail
CHEMBL258896
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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL258896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKXTXQJFMGBJLD-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
6.12
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL3467 | IC50 | 6.59 | 6.585 | 257.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.28 | 6.24 | 524.8 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.41 | 5.41 | 3890.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 257.04 | nM | 6.59 | Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulat... | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulat... | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 524.81 | nM | 6.28 | Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay | 18083034 |
| ATP-dependent translocase ABCB1 | IC50 | = | 524.81 | nM | 6.28 | Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... | 18678495 |
| ATP-dependent translocase ABCB1 | IC50 | = | 691.83 | nM | 6.16 | Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay | 18083034 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 3890.45 | nM | 5.41 | Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ... | 18678495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083034 | 10.1016/j.bmc.2007.11.057 | ATP-dependent translocase ABCB1 | 4 |
| 18678495 | 10.1016/j.bmc.2008.07.034 | ATP-dependent translocase ABCB1 | 1 |
| 18678495 | 10.1016/j.bmc.2008.07.034 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine