Compound Detail
CHEMBL4791396
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O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4791396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VORPELBVCZFEBS-WDYNHAJCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.22
ALogP
5
HBA
3
HBD
84.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
EC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| MM1.S CHEMBL4296471 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 23.0 | nM | 7.64 | Inhibition of LSD1 (unknown origin) | 33359604 |
| MM1.S | EC50 | = | 38.0 | nM | 7.42 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 33359604 |
| Histone deacetylase 6 | IC50 | = | 214.0 | nM | 6.67 | Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluoresc... | 33359604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33359604 | 10.1016/j.bmcl.2020.127763 | ADMET | 2 |
| 33359604 | 10.1016/j.bmcl.2020.127763 | Lysine-specific histone demethylase 1A | 1 |
| 33359604 | 10.1016/j.bmcl.2020.127763 | Histone deacetylase 6 | 1 |
| 33359604 | 10.1016/j.bmcl.2020.127763 | Histone deacetylase 1 | 1 |
| 33359604 | 10.1016/j.bmcl.2020.127763 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine