Compound Detail
CHEMBL5563126
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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5563126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUWBCLDCSRIWGM-MDZDMXLPSA-N |
22
Targets
22
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.53
ALogP
9
HBA
3
HBD
149.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.94 | 7.94 | 11.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.71 | 7.71 | 19.6 | 1 |
| K562 CHEMBL385 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.69 | 7.69 | 20.5 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.1 | 7.1 | 79.9 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 7.09 | 7.09 | 81.8 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.08 | 7.08 | 84.1 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 7.06 | 7.06 | 86.4 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.05 | 7.05 | 89.8 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 7.04 | 7.04 | 91.3 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | IC50 | 6.84 | 6.84 | 145.1 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 6.73 | 6.73 | 184.4 | 1 |
| A549 CHEMBL392 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.25 | mL.min-1.kg-1 | Homo sapiens |
| CL | 70.15 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 379.25 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.7992 | hr | Homo sapiens |
| T1/2 | 0.59 | hr | Rattus norvegicus |
| T1/2 | 0.2398 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine