Compound Detail
CHEMBL5426726
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCNC(=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 | CHEMBL5426726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIXYSQRKBXFXRH-KDXMTYKHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
897.5
MW (Da)
8.56
ALogP
11
HBA
4
HBD
181.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Kd 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.42 | 6.42 | 376.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.12 | 5.12 | 7540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method | 37379621 |
| Unchecked | Kd | = | 376.2 | nM | 6.42 | Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 3 hr... | 37379621 |
| MDA-MB-231 | IC50 | = | 7540.0 | nM | 5.12 | 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 |
| 37379621 | 10.1016/j.bmc.2023.117386 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine