Compound Detail
CHEMBL5596474
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COC(=O)[C@H](CCCCNC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21)NC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21
Basic Information
| ChEMBL ID | CHEMBL5596474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJZFQXHVCPURII-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
692.3
MW (Da)
1.91
ALogP
8
HBA
2
HBD
159.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.08
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 8270.0 | nM | 5.08 | Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... | 38224754 |
| HuH-1 | IC50 | = | 17130.0 | nM | 4.77 | Antiproliferative activity against human HuH-1 cells assessed as inhibition of c... | 38224754 |
| H22 | IC50 | = | 16890.0 | nM | 4.77 | Antiproliferative activity against mouse H22 cells assessed as inhibition of cel... | 38224754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38224754 | 10.1016/j.bmcl.2024.129613 | ADMET | 16 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | HuH-1 | 5 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | H22 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | Huh-7 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | AML12 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | Hepa 1-6 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | HepG2 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | HuH-6 | 1 |
| 38224754 | 10.1016/j.bmcl.2024.129613 | MHCC97H | 1 |
Data from ChEMBL 36 via Core Engine