Compound Detail
CHEMBL4790127
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4790127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGFMLQROEREMOV-IHLOFXLRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
5.40
ALogP
4
HBA
3
HBD
64.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.09 | 6.09 | 821.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | EC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 33359604 |
| Histone deacetylase 6 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluoresc... | 33359604 |
| Lysine-specific histone demethylase 1A | IC50 | = | 821.0 | nM | 6.09 | Inhibition of LSD1 (unknown origin) | 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