Compound Detail
CHEMBL5431994
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)nc3)cc3c2cnn3C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5431994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHBZPZJUOZKMPK-BHVANESWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
854.4
MW (Da)
6.72
ALogP
12
HBA
2
HBD
159.3
PSA (Ų)
0.17
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.93 | 4.93 | 11850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 5130.0 | nM | 5.29 | Antiproliferative activity against human BT-549 cells incubated for 72 hrs by MT... | 37379621 |
| MDA-MB-231 | IC50 | = | 11850.0 | nM | 4.93 | 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