Compound Detail
CHEMBL4277874
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COc1ccc([C@H]2[C@@H](OC(=O)CCC(=O)O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4277874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJOHJQHQZFFRQS-RBBKRZOGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.4
MW (Da)
2.29
ALogP
9
HBA
2
HBD
141.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.75 | 6.75 | 178.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 79.0 | nM | 7.1 | Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay | 29306206 |
| MDA-MB-231 | IC50 | = | 102.0 | nM | 6.99 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 29306206 |
| HeLa | IC50 | = | 178.0 | nM | 6.75 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29306206 |
| SK-OV-3 | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 29306206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306206 | 10.1016/j.ejmech.2017.12.004 | A2780 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | MDA-MB-231 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | SK-OV-3 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine