Compound Detail
CHEMBL4228572
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Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4228572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDOAPQWJXNTGN-KKXMJGKMSA-N |
| Parent Compound | CHEMBL4300815 |
| Active Moiety | CHEMBL4300815 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
2.92
ALogP
8
HBA
8
HBD
203.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HDAC1/REST corepressor 3 CHEMBL4296112 | Ki | 7.57 | 7.57 | 26.9 | 1 |
| Lysine-specific histone demethylase 1A/REST corepressor CHEMBL4296114 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.22 | 4.22 | 60200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HDAC1/REST corepressor 3 | Ki | = | 26.87 | nM | 7.57 | Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acety... | 29496367 |
| Lysine-specific histone demethylase 1A/REST corepressor | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using... | 29496367 |
| MCF7 | IC50 | = | 60200.0 | nM | 4.22 | Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay | 29496367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29496367 | 10.1016/j.bmcl.2018.02.034 | MCF7 | 3 |
| 29496367 | 10.1016/j.bmcl.2018.02.034 | HDAC1/REST corepressor 3 | 1 |
| 29496367 | 10.1016/j.bmcl.2018.02.034 | Histone deacetylase | 1 |
| 29496367 | 10.1016/j.bmcl.2018.02.034 | Lysine-specific histone demethylase 1A/REST corepressor | 1 |
Data from ChEMBL 36 via Core Engine