Compound Detail
CHEMBL4457187
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Basic Information
| ChEMBL ID | CHEMBL4457187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIIHQKJBNQOTEX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.8
MW (Da)
3.05
ALogP
7
HBA
2
HBD
83.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 CHEMBL1795177 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| HFL1 CHEMBL612547 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| PC-14 CHEMBL614140 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 | IC50 | = | 2.71 | nM | 8.57 | Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3... | - |
| HFL1 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human HFL1 cells assessed as reduction in cell viability in... | - |
| PC-14 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human PC14 cells assessed as reduction in cell viability in... | - |
| HCT-116 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | - |
| A549 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | - |
| CCD-18Co | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human CCD-18Co cells assessed as reduction in cell viabilit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30735901 | 10.1016/j.ejmech.2019.01.069 | CCD-18Co | 1 |
| 30735901 | 10.1016/j.ejmech.2019.01.069 | HFL1 | 1 |
| 30735901 | 10.1016/j.ejmech.2019.01.069 | PC-14 | 1 |
| 30735901 | 10.1016/j.ejmech.2019.01.069 | HCT-116 | 1 |
| 30735901 | 10.1016/j.ejmech.2019.01.069 | A549 | 1 |
Data from ChEMBL 36 via Core Engine