Compound Detail
CHEMBL3238333
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COc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3238333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGPZKBGXLSYETP-PHEQNACWSA-N |
5
Targets
5
Activities
2
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 4 meas. best 4.79
EC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 4.15 | 4.15 | 70900.0 | 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 | = | 1100.0 | nM | 5.96 | Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... | 24611893 |
| DLD-1 | IC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human DLD1 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| A-431 | IC50 | = | 18600.0 | nM | 4.73 | Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| A549 | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| WRL68 | IC50 | = | 70900.0 | nM | 4.15 | Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... | 29605808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24611893 | 10.1021/jm401879z | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 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