Compound Detail
CHEMBL5170011
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Basic Information
| ChEMBL ID | CHEMBL5170011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DICMSESOTHCHTP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
2.88
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.87
EC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.08 | 5.08 | 8380.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.61 | 4.61 | 24430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 619.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 208.23 | nM | Mus musculus |
| T1/2 | 5.32 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | EC50 | = | 470.0 | nM | 6.33 | Activation of CD86 expression in human MV4-11 cells incubated for 24 hrs by qRT-... | 35200034 |
| MV4-11 | IC50 | = | 1360.0 | nM | 5.87 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 35200034 |
| Lysine-specific histone demethylase 2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 pept... | 35200034 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8380.0 | nM | 5.08 | Inhibition of hERG potassium channel in CHO cells at -80 mV holding potential by... | 35200034 |
| Lysine-specific histone demethylase 1A | IC50 | = | 24430.0 | nM | 4.61 | Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) express... | 35200034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35200034 | 10.1021/acs.jmedchem.1c02156 | MV4-11 | 12 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | ADMET | 10 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Lysine-specific histone demethylase 1A | 3 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Unchecked | 2 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Lysine-specific histone demethylase 2 | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Amine oxidase [flavin-containing] A | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Amine oxidase [flavin-containing] B | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | RPMI-8226 | 1 |
| 35200034 | 10.1021/acs.jmedchem.1c02156 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine