Compound Detail
CHEMBL4553540
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O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
Basic Information
| ChEMBL ID | CHEMBL4553540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFBASLHLTNSWOV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
3.82
ALogP
8
HBA
1
HBD
92.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Lysine-specific demethylase 4B CHEMBL3313832 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 5B | IC50 | = | 32.0 | nM | 7.5 | Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 5C | IC50 | = | 96.0 | nM | 7.02 | Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of su... | 31158747 |
| Lysine-specific demethylase 4B | IC50 | = | 102.0 | nM | 6.99 | Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) ... | 31158747 |
| Lysine-specific demethylase 4A | IC50 | = | 246.0 | nM | 6.61 | Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) ... | 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine