Compound Detail
CHEMBL4460552
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C[C@H](NC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL4460552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SELDFFFQCMDDJR-AWEZNQCLSA-N |
16
Targets
18
Activities
1
Assay Types
22
PK Parameters
20
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.42
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 18 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.8 | 8.75 | 1.6 | 2 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.45 | 8.425 | 3.6 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.77 | 7.77 | 16.8 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.55 | 7.55 | 28.3 | 1 |
| T47D CHEMBL614361 | IC50 | 7.39 | 7.39 | 40.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.23 | 7.23 | 58.5 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.18 | 7.18 | 66.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.12 | 7.12 | 76.6 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 7.11 | 7.11 | 77.8 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 7.09 | 7.09 | 80.8 | 1 |
| EBC-1 CHEMBL4296411 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | IC50 | 4.78 | 4.78 | 16740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1075.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1248.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 924.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 944.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 105642.0 | ng.hr/g | Mus musculus |
| AUC | 8795.0 | ng.hr/g | Mus musculus |
| AUC | 6079.0 | ng.hr/g | Mus musculus |
| AUC | 5185.0 | ng.hr/g | Mus musculus |
| AUC | 4692.0 | ng.hr/g | Mus musculus |
| AUC | 3438.0 | ng.hr/g | Mus musculus |
| AUC | 2622.0 | ng.hr/g | Mus musculus |
| AUC | 1964.0 | ng.hr/g | Mus musculus |
| AUC | 1472.0 | ng.hr/g | Mus musculus |
| AUC | 698.0 | ng.hr/g | Mus musculus |
| AUC | 599.0 | ng.hr/g | Mus musculus |
| Cmax | 281.28 | nM | Mus musculus |
| F | 34.0 | % | Mus musculus |
| MRT | 10.4 | hr | Mus musculus |
| MRT | 5.22 | hr | Mus musculus |
| T1/2 | 8.67 | hr | Mus musculus |
| T1/2 | 4.23 | hr | Mus musculus |
| Tmax | 0.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine