Compound Detail
CHEMBL4741826
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O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(OCc4ccc(F)cc4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4741826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWBPNWHUYTYXFB-JSOSNVBQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
5.31
ALogP
5
HBA
3
HBD
73.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | EC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 33359604 |
| Lysine-specific histone demethylase 1A | IC50 | = | 4.0 | nM | 8.4 | Inhibition of LSD1 (unknown origin) | 33359604 |
| Histone deacetylase 6 | IC50 | = | 12.0 | nM | 7.92 | 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