Compound Detail
CHEMBL4861889
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COc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(Cl)c(Cl)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4861889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDGSIPXIWSFQOM-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
6.28
ALogP
3
HBA
1
HBD
54.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.17 | 5.5833 | 680.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 680.0 | nM | 6.17 | Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... | 33744440 |
| Unchecked | IC50 | = | 1970.0 | nM | 5.71 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 33744440 |
| Unchecked | IC50 | = | 13570.0 | nM | 4.87 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 33744440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33744440 | 10.1016/j.bmcl.2021.127954 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine