Compound Detail
CHEMBL4856110
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COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4856110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDJFEVNAMKGVES-UHFFFAOYSA-N |
7
Targets
10
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.06
ALogP
10
HBA
3
HBD
134.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.28 | 6.28 | 531.0 | 2 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.67 | 5.67 | 2160.0 | 2 |
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 306.53 | ng.hr.mL-1 | Mus musculus |
| AUC | 475.11 | ng.hr.mL-1 | Mus musculus |
| CL | 54.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 410.7 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.185 | hr | Homo sapiens |
| T1/2 | 0.38 | hr | Mus musculus |
| T1/2 | 3.8 | hr | Mus musculus |
| T1/2 | 8.46 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine