Compound Detail
CHEMBL5423622
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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)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5423622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IETSGFYKFVUIOC-FAIXQHPJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
881.5
MW (Da)
8.37
ALogP
11
HBA
2
HBD
146.4
PSA (Ų)
0.15
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.75 | 4.75 | 17760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 17760.0 | nM | 4.75 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... | 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