Compound Detail
CHEMBL4589914
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Fc1ccc([C@@H]2C[C@H]2N[C@H]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4589914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDIBYDGOTYSGMR-JZJQHEAOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
5.94
ALogP
5
HBA
2
HBD
49.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.83 | 6.83 | 146.3 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.32 | 4.32 | 47470.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.14 | 4.14 | 71610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 146.35 | nM | 6.83 | Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled... | 30713023 |
| MV4-11 | IC50 | = | 2010.0 | nM | 5.7 | Antiproliferative activity against human MV4-11 cells after 168 hrs by MTS assay | 30713023 |
| Amine oxidase [flavin-containing] A | IC50 | = | 47470.0 | nM | 4.32 | Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay | 30713023 |
| Amine oxidase [flavin-containing] B | IC50 | = | 71610.0 | nM | 4.14 | Inhibition of MAOB (unknown origin) by Promega MAO-Glo assay | 30713023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30713023 | 10.1016/j.bmcl.2019.01.017 | Lysine-specific histone demethylase 1A | 1 |
| 30713023 | 10.1016/j.bmcl.2019.01.017 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
| 30713023 | 10.1016/j.bmcl.2019.01.017 | Amine oxidase [flavin-containing] A | 1 |
| 30713023 | 10.1016/j.bmcl.2019.01.017 | Amine oxidase [flavin-containing] B | 1 |
| 30713023 | 10.1016/j.bmcl.2019.01.017 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine