Compound Detail
CHEMBL5565635
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COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(NC(=O)[C@@H](N)C(C)C)cc2n3C)c(OC)cc1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL5565635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJXWCCSTSVYXHA-UQIIZPHYSA-N |
| Parent Compound | CHEMBL6069642 |
| Active Moiety | CHEMBL6069642 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
545.1
MW (Da)
4.72
ALogP
7
HBA
3
HBD
124.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.38 | 7.38 | 41.6 | 1 |
| L02 CHEMBL4296457 | IC50 | 7.36 | 7.36 | 43.2 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.14 | 7.14 | 72.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.99 | 6.99 | 101.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 22.99 | nM | 7.64 | Antiproliferation activity against human KB cells measured after 72 hrs incubati... | 38781920 |
| NCI-H460 | IC50 | = | 41.61 | nM | 7.38 | Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... | 38781920 |
| L02 | IC50 | = | 43.24 | nM | 7.36 | Antiproliferation activity against human L02 cells measured after 72 hrs incubat... | 38781920 |
| MIA PaCa-2 | IC50 | = | 72.07 | nM | 7.14 | Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... | 38781920 |
| MDA-MB-231 | IC50 | = | 101.67 | nM | 6.99 | Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... | 38781920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38781920 | 10.1016/j.ejmech.2024.116509 | MCF7 | 5 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | ADMET | 5 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | MDA-MB-231 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | MIA PaCa-2 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | NCI-H460 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | KB | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | L02 | 1 |
Data from ChEMBL 36 via Core Engine