Compound Detail
CHEMBL4570591
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COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4570591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUQIORASUOPLU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.1
MW (Da)
5.18
ALogP
8
HBA
3
HBD
115.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 CHEMBL1795177 | IC50 | 7.39 | 7.39 | 40.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| PC-14 CHEMBL614140 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HFL1 CHEMBL612547 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 | IC50 | = | 40.8 | nM | 7.39 | Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3... | - |
| HCT-116 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | - |
| CCD-18Co | IC50 | = | 870.0 | nM | 6.06 | Cytotoxicity against human CCD-18Co cells assessed as reduction in cell viabilit... | - |
| PC-14 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human PC14 cells assessed as reduction in cell viability in... | - |
| A549 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | - |
| HFL1 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human HFL1 cells assessed as reduction in cell viability in... | - |
Data from ChEMBL 36 via Core Engine