Compound Detail
CHEMBL5567591
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CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL5567591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSWXPGNCXHFNIU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.34
ALogP
6
HBA
0
HBD
47.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
| HK-2 CHEMBL4296428 | IC50 | 4.83 | 4.83 | 14920.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.78 | 4.78 | 16740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 1430.0 | nM | 5.84 | Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M... | 37972528 |
| T-24 | IC50 | = | 3030.0 | nM | 5.52 | Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a... | 37972528 |
| HepG2 | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... | 37972528 |
| MGC-803 | IC50 | = | 5230.0 | nM | 5.28 | Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M... | 37972528 |
| HK-2 | IC50 | = | 14920.0 | nM | 4.83 | Antiproliferative activity against human HK-2 cells incubated for 48 hrs by MTT ... | 37972528 |
| HUVEC | IC50 | = | 16740.0 | nM | 4.78 | Antiproliferative activity against HUVEC cells incubated for 48 hrs by MTT assay | 37972528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37972528 | 10.1016/j.ejmech.2023.115937 | T-24 | 46 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | ADMET | 8 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | Unchecked | 4 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | HepG2 | 2 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | MGC-803 | 1 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | SK-OV-3 | 1 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | HK-2 | 1 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | HUVEC | 1 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | A549 | 1 |
| 37972528 | 10.1016/j.ejmech.2023.115937 | A549/CDDP | 1 |
Data from ChEMBL 36 via Core Engine