Compound Detail
CHEMBL5407507
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Cc1cc(C)c(CNC(=O)c2cc(NC3CCN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)cc3c2cnn3C(C)C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5407507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYJCVHXJDGBWAW-DHUJRADRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
819.4
MW (Da)
7.46
ALogP
11
HBA
3
HBD
155.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.41 | 5.41 | 3910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.09 | 5.09 | 8090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 3910.0 | nM | 5.41 | Antiproliferative activity against human BT-549 cells incubated for 72 hrs by MT... | 37379621 |
| HCT-116 | IC50 | = | 4280.0 | nM | 5.37 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... | 37379621 |
| MDA-MB-231 | IC50 | = | 8090.0 | nM | 5.09 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 37379621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37379621 | 10.1016/j.bmc.2023.117386 | Bromodomain-containing protein 4 | 2 |
| 37379621 | 10.1016/j.bmc.2023.117386 | HCT-116 | 1 |
| 37379621 | 10.1016/j.bmc.2023.117386 | MDA-MB-231 | 1 |
| 37379621 | 10.1016/j.bmc.2023.117386 | BT-549 | 1 |
| 37379621 | 10.1016/j.bmc.2023.117386 | A549 | 1 |
Data from ChEMBL 36 via Core Engine