Compound Detail
CHEMBL2401848
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CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2401848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIPBEOJRUSKLGA-CUXNAULPSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
7.89
ALogP
7
HBA
2
HBD
92.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.28 | 6.28 | 524.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.25 | 6.25 | 567.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.69 | 4.69 | 20600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 248.0 | nM | 6.61 | Antagonist activity at Gal4 DBD-fused human ERalpha LBD expressed in HEK293T cel... | 23786452 |
| Histone deacetylase 1 | IC50 | = | 524.0 | nM | 6.28 | Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay | 23786452 |
| Histone deacetylase 6 | IC50 | = | 567.0 | nM | 6.25 | Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay | 23786452 |
| MCF7 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells expressing ERalpha and ERbeta assessed as ... | 23786452 |
| Vero | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against african green monkey Vero cells assessed as growth inhibiti... | 23786452 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against ERalpha and ERbeta-deficient human MDA-MB-231 cells assesse... | 23786452 |
| DU-145 | IC50 | = | 20600.0 | nM | 4.69 | Cytotoxicity against ERalpha-deficient human DU145 cells expressing ERbeta asses... | 23786452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23786452 | 10.1021/jm400467w | MCF7 | 2 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 8 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 6 | 1 |
| 23786452 | 10.1021/jm400467w | Histone deacetylase 1 | 1 |
| 23786452 | 10.1021/jm400467w | DU-145 | 1 |
| 23786452 | 10.1021/jm400467w | MDA-MB-231 | 1 |
| 23786452 | 10.1021/jm400467w | Vero | 1 |
| 23786452 | 10.1021/jm400467w | ADMET | 1 |
| 23786452 | 10.1021/jm400467w | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine