Compound Detail
CHEMBL5618858
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(CCCCCCC(=O)N1CCC(C(=O)Nc2ccc([C@@H]3[C@H]4CSCN4[C@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3C(=O)c3ccccc3)cc2)CC1)NO
Basic Information
| ChEMBL ID | CHEMBL5618858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTKZIXCRPIHNTI-FONUCKEVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
758.3
MW (Da)
6.18
ALogP
8
HBA
4
HBD
148.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of HDAC1 (unknown origin) using biotinylated P53 peptide as substrate... | 37875056 |
| Histone deacetylase 2 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of HDAC2 (unknown origin) | 37875056 |
| A-431 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human A-431 cells assessed as inhibition of c... | 37875056 |
| MCF7 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 37875056 |
| HCT-116 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | A-431 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | MCF7 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine