Compound Detail
CHEMBL4559621
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4559621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMWVTWRILXZAFA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
4.08
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 CHEMBL1795177 | IC50 | 7.19 | 7.19 | 64.1 | 1 |
| HFL1 CHEMBL612547 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| PC-14 CHEMBL614140 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SUV39H2 | IC50 | = | 64.1 | nM | 7.19 | Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3... | - |
| HFL1 | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human HFL1 cells assessed as reduction in cell viability in... | - |
| A549 | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | - |
| CCD-18Co | IC50 | = | 530.0 | nM | 6.28 | Cytotoxicity against human CCD-18Co cells assessed as reduction in cell viabilit... | - |
| HCT-116 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | - |
| PC-14 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human PC14 cells assessed as reduction in cell viability in... | - |
Data from ChEMBL 36 via Core Engine