Compound Detail
CHEMBL2401843
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCC(=O)NO)nn1
Basic Information
| ChEMBL ID | CHEMBL2401843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCAUHGBKWVFDBE-PJPYIVHJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.01
ALogP
7
HBA
4
HBD
120.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.55 | 4.55 | 28400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay | 23786452 |
| Histone deacetylase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay | 23786452 |
| Histone deacetylase 8 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay | 23786452 |
| MCF7 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human MCF7 cells expressing ERalpha and ERbeta assessed as ... | 23786452 |
| MDA-MB-231 | IC50 | = | 28400.0 | nM | 4.55 | 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 | Histone deacetylase 8 | 1 |
| 23786452 | 10.1021/jm400467w | MDA-MB-231 | 1 |
| 23786452 | 10.1021/jm400467w | MCF7 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 1 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 6 | 1 |
| 23786452 | 10.1021/jm400467w | ADMET | 1 |
| 23786452 | 10.1021/jm400467w | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine