Compound Detail
CHEMBL2401847
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
Basic Information
| ChEMBL ID | CHEMBL2401847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSSMDSFVQGDIQQ-IOWGZZRXSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.57
ALogP
7
HBA
4
HBD
120.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.89 | 6.89 | 13.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.55 | 6.3 | 28.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.35 | 5.525 | 450.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of HDAC6 (unknown origin) | 30245394 |
| Histone deacetylase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HDAC1 (unknown origin) | 30245394 |
| Histone deacetylase 8 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of HDAC8 (unknown origin) | 30245394 |
| Histone deacetylase 6 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay | 23786452 |
| Histone deacetylase 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay | 23786452 |
| Histone deacetylase 8 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay | 23786452 |
| MDA-MB-231 | IC50 | = | 33900.0 | nM | 4.47 | Cytotoxicity against ERalpha and ERbeta-deficient human MDA-MB-231 cells assesse... | 23786452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23786452 | 10.1021/jm400467w | Estrogen receptor beta | 1 |
| 23786452 | 10.1021/jm400467w | Vero | 1 |
| 23786452 | 10.1021/jm400467w | DU-145 | 1 |
| 23786452 | 10.1021/jm400467w | MCF7 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 8 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 1 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 6 | 1 |
| 23786452 | 10.1021/jm400467w | MDA-MB-231 | 1 |
| 23786452 | 10.1021/jm400467w | Estrogen receptor | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 6 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 1 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine