Compound Detail
CHEMBL5417032
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COc1ccc2[nH]cc(CCNC(=O)c3cc4cc(Nc5nccc(-c6cccnc6)n5)ccc4[nH]3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5417032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEEBYQSWKWSRGX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.23
ALogP
6
HBA
4
HBD
120.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 5.08 | 5.08 | 8360.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.74 | 4.74 | 18240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 8360.0 | nM | 5.08 | Antiproliferative activity against human T47D cells assessed as inhibition of ce... | 37983615 |
| MDA-MB-231 | IC50 | = | 18240.0 | nM | 4.74 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 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 |
Data from ChEMBL 36 via Core Engine