Compound Detail
CHEMBL5399476
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CCN(CC)CCCNC(=O)c1cc2cc(Nc3nccc(-c4ccc(OC)c(OC)c4)n3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5399476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYGSONPKKLSZNE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.85
ALogP
7
HBA
3
HBD
104.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF-10A CHEMBL614321 | IC50 | 5.45 | 5.45 | 3570.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.94 | 4.94 | 11430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF-10A | IC50 | = | 3570.0 | nM | 5.45 | Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... | 37983615 |
| MDA-MB-231 | IC50 | = | 5980.0 | nM | 5.22 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37983615 |
| T47D | IC50 | = | 11430.0 | nM | 4.94 | Antiproliferative activity against human T47D cells assessed as inhibition of ce... | 37983615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37983615 | 10.1021/acs.jmedchem.3c01336 | T47D | 1 |
| 37983615 | 10.1021/acs.jmedchem.3c01336 | MDA-MB-231 | 1 |
| 37983615 | 10.1021/acs.jmedchem.3c01336 | MCF-10A | 1 |
| 37983615 | 10.1021/acs.jmedchem.3c01336 | Nuclear receptor subfamily 4immunitygroup A member 1 | 1 |
Data from ChEMBL 36 via Core Engine