Compound Detail
CHEMBL4592908
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O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
Basic Information
| ChEMBL ID | CHEMBL4592908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSWSHYUVWCPTHU-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.52
ALogP
7
HBA
1
HBD
82.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Lysine-specific demethylase 4B CHEMBL3313832 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Lysine-specific demethylase 3A CHEMBL1938209 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Lysine-specific demethylase 2A CHEMBL1938210 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 4.49 | 4.49 | 32260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5B | IC50 | = | 12.0 | nM | 7.92 | Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 4B | IC50 | = | 19.0 | nM | 7.72 | Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... | 31158747 |
| Lysine-specific demethylase 5C | IC50 | = | 30.0 | nM | 7.52 | Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 4A | IC50 | = | 83.0 | nM | 7.08 | Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... | 31158747 |
| Lysine-specific demethylase 3A | IC50 | = | 1850.0 | nM | 5.73 | Inhibition of KDM3A (unknown origin) by Alphascreen assay | 31158747 |
| Lysine-specific demethylase 2A | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of KDM2A (unknown origin) by Alphascreen assay | 31158747 |
| Lysine-specific demethylase 6B | IC50 | = | 32260.0 | nM | 4.49 | 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