Compound Detail
CHEMBL4553698
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Basic Information
| ChEMBL ID | CHEMBL4553698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVMDTMHCTVUZHD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596831 |
| Active Moiety | CHEMBL4596831 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
358.8
MW (Da)
3.67
ALogP
6
HBA
0
HBD
51.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 CHEMBL1795177 | IC50 | 8.22 | 8.22 | 6.1 | 1 |
| PC-14 CHEMBL614140 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| HFL1 CHEMBL612547 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 | IC50 | = | 6.08 | nM | 8.22 | Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3... | - |
| PC-14 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human PC14 cells assessed as reduction in cell viability in... | - |
| HCT-116 | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | - |
| HFL1 | IC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against human HFL1 cells assessed as reduction in cell viability in... | - |
| A549 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | - |
| CCD-18Co | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human CCD-18Co cells assessed as reduction in cell viabilit... | - |
Data from ChEMBL 36 via Core Engine