Compound Detail
CHEMBL5416135
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Cc1ccc(-n2nc(C(=O)N3CCN(C(=O)c4nc(-c5ccc6c(c5)N(C5CCCC5)[C@@H](C)C(=O)N6C)n(-c5ccc(C)cc5)n4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL5416135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROJDKAAHKNOZPT-TYHGNQNSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
941.1
MW (Da)
7.62
ALogP
12
HBA
0
HBD
149.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Ty-82 CHEMBL5465452 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.18 | 7.18 | 66.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 3.12 | nM | 8.51 | Antiproliferative activity against human MM1.S cells incubated for 72 hrs by sul... | 35714446 |
| Ty-82 | IC50 | = | 16.7 | nM | 7.78 | Antiproliferative activity against human Ty-82 cells incubated for 72 hrs by sul... | 35714446 |
| Bromodomain-containing protein 4 | IC50 | = | 66.6 | nM | 7.18 | Inhibition of full length BRD4 (unknown origin) transfected in HEK293 cells incu... | 35714446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35714446 | 10.1016/j.ejmech.2022.114519 | Ty-82 | 1 |
| 35714446 | 10.1016/j.ejmech.2022.114519 | MM1.S | 1 |
| 35714446 | 10.1016/j.ejmech.2022.114519 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine