Compound Detail
CHEMBL5423609
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCNC(=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 | CHEMBL5423609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXFUXQOVXAJEFP-FAIXQHPJSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
911.5
MW (Da)
8.95
ALogP
11
HBA
4
HBD
181.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.26
Kd 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.17 | 6.17 | 682.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.2 | 5.2 | 6270.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.98 | 4.98 | 10430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method | 37379621 |
| Unchecked | Kd | = | 682.3 | nM | 6.17 | Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 3 hr... | 37379621 |
| MDA-MB-231 | IC50 | = | 2210.0 | nM | 5.66 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 37379621 |
| HCT-116 | IC50 | = | 6270.0 | nM | 5.2 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... | 37379621 |
| BT-549 | IC50 | = | 10430.0 | nM | 4.98 | Antiproliferative activity against human BT-549 cells incubated for 72 hrs by MT... | 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