Compound Detail
CHEMBL4069817
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CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
Basic Information
| ChEMBL ID | CHEMBL4069817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTIUXFVWQDSKHY-HXUWFJFHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
5.69
ALogP
7
HBA
2
HBD
73.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Lysine-specific histone demethylase 2 CHEMBL1938208 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.33 | 4.33 | 47200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | IC50 | = | 6.7 | nM | 8.17 | Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia co... | 28186757 |
| THP-1 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human THP1 cells | 28186757 |
| NB-4 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human NB4 cells | 28186757 |
| MV4-11 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human MV4-11 cells | 28186757 |
| Lysine-specific histone demethylase 2 | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of KDM1B (unknown origin) | 28186757 |
| Amine oxidase [flavin-containing] A | IC50 | = | 47200.0 | nM | 4.33 | Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 min... | 28186757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28186757 | 10.1021/acs.jmedchem.6b01019 | Lysine-specific histone demethylase 1A | 5 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | THP-1 | 4 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | LSD1/CoREST complex | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | Amine oxidase [flavin-containing] A | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | Amine oxidase [flavin-containing] B | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | Lysine-specific histone demethylase 2 | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | MV4-11 | 1 |
| 28186757 | 10.1021/acs.jmedchem.6b01019 | NB-4 | 1 |
Data from ChEMBL 36 via Core Engine