Compound Detail
CHEMBL4516101
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
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
Basic Information
| ChEMBL ID | CHEMBL4516101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAGKZFNQXIBSDJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.54
ALogP
7
HBA
1
HBD
82.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Lysine-specific demethylase 4B CHEMBL3313832 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Lysine-specific demethylase 2A CHEMBL1938210 | IC50 | 5.42 | 5.42 | 3770.0 | 1 |
| Lysine-specific demethylase 3A CHEMBL1938209 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 4.62 | 4.62 | 23970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5B | IC50 | = | 17.0 | nM | 7.77 | Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 4B | IC50 | = | 33.0 | nM | 7.48 | Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... | 31158747 |
| Lysine-specific demethylase 5C | IC50 | = | 38.0 | nM | 7.42 | Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 4A | IC50 | = | 71.0 | nM | 7.15 | Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... | 31158747 |
| Lysine-specific demethylase 2A | IC50 | = | 3770.0 | nM | 5.42 | Inhibition of KDM2A (unknown origin) by Alphascreen assay | 31158747 |
| Lysine-specific demethylase 3A | IC50 | = | 5680.0 | nM | 5.25 | Inhibition of KDM3A (unknown origin) by Alphascreen assay | 31158747 |
| Lysine-specific demethylase 6B | IC50 | = | 23970.0 | nM | 4.62 | Inhibition of KDM6B (unknown origin) by Alphascreen assay | 31158747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 4B | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 4A | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 5B | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 5C | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 2A | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 3A | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | Lysine-specific demethylase 6B | 1 |
| 31158747 | 10.1016/j.ejmech.2019.05.041 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine