Compound Detail
CHEMBL5081377
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C=CC(=O)NCCC(=O)N1CC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL5081377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTBKFRCFMXQCDB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.0
MW (Da)
3.59
ALogP
7
HBA
4
HBD
128.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human HCT-116 cell line assessed as cell grow... | 34757216 |
| MDA-MB-231 | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human MDA-MB-231 cell line assessed as cell g... | 34757216 |
| HeLa | IC50 | = | 1270.0 | nM | 5.9 | Antiproliferative activity against human HeLa cell line assessed as cell growth ... | 34757216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34757216 | 10.1016/j.bmcl.2021.128433 | HeLa | 1 |
| 34757216 | 10.1016/j.bmcl.2021.128433 | HCT-116 | 1 |
| 34757216 | 10.1016/j.bmcl.2021.128433 | MDA-MB-231 | 1 |
| 34757216 | 10.1016/j.bmcl.2021.128433 | Focal adhesion kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine