Compound Detail
CHEMBL3233504
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COc1cc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3233504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPXHIHRSEPTTMN-DCIPZJNNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.53
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.86 | 6.855 | 138.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.58 | 4.58 | 26600.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 4.41 | 4.41 | 38700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 138.04 | nM | 6.86 | Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells ... | 24613626 |
| ATP-dependent translocase ABCB1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells ... | 24613626 |
| A-431 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| MCF7 | IC50 | = | 26600.0 | nM | 4.58 | Cytotoxicity against human MCF7 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| WRL68 | IC50 | = | 38700.0 | nM | 4.41 | Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... | 29605808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613626 | 10.1016/j.bmc.2014.02.005 | ATP-dependent translocase ABCB1 | 2 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | DLD-1 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | MCF7 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | WRL68 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | A-431 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | A549 | 1 |
Data from ChEMBL 36 via Core Engine