Compound Detail
CHEMBL561183
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Basic Information
| ChEMBL ID | CHEMBL561183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZIPSCRSSJQDML-OOCKOLEWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.94
ALogP
4
HBA
0
HBD
55.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
| KG-1a CHEMBL4296453 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.13 | 5.13 | 7370.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 4.97 | 4.97 | 10690.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.84 | 4.84 | 14460.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.79 | 4.79 | 16390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 4770.0 | nM | 5.32 | Antiproliferation activity against human HepG2 cells assessed as reduction in ce... | 32546298 |
| KG-1a | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human KG1a cells assessed as decrease in cell proliferation... | 28068601 |
| U-87 MG | IC50 | = | 7370.0 | nM | 5.13 | Antiproliferation activity against human U87MG cells assessed as reduction in ce... | 32546298 |
| HL-60 | IC50 | = | 9900.0 | nM | 5.0 | Cytotoxicity against human HL60 cells assessed as decrease in cell proliferation... | 28068601 |
| PC-9 | IC50 | = | 10690.0 | nM | 4.97 | Antiproliferation activity against human PC9 cells assessed as reduction in cell... | 32546298 |
| HCT-116 | IC50 | = | 14460.0 | nM | 4.84 | Antiproliferation activity against human HCT116 cells assessed as reduction in c... | 32546298 |
| BGC-823 | IC50 | = | 16390.0 | nM | 4.79 | Antiproliferation activity against human BGC823 cells assessed as reduction in c... | 32546298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19505822 | 10.1016/j.bmcl.2009.05.092 | NON-PROTEIN TARGET | 1 |
| 28068601 | 10.1016/j.ejmech.2016.12.044 | HL-60 | 1 |
| 28068601 | 10.1016/j.ejmech.2016.12.044 | KG-1a | 1 |
| 32546298 | 10.1016/j.bmc.2020.115557 | HCT-116 | 1 |
| 32546298 | 10.1016/j.bmc.2020.115557 | U-87 MG | 1 |
| 32546298 | 10.1016/j.bmc.2020.115557 | HepG2 | 1 |
| 32546298 | 10.1016/j.bmc.2020.115557 | BGC-823 | 1 |
| 32546298 | 10.1016/j.bmc.2020.115557 | PC-9 | 1 |
| 38718622 | 10.1016/j.ejmech.2024.116426 | T-cell | 1 |
| 38718622 | 10.1016/j.ejmech.2024.116426 | Pyruvate kinase PKM | 1 |
Data from ChEMBL 36 via Core Engine