Compound Detail
CHEMBL4444219
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CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4444219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YITSGXWXTPWSDD-UEIGIMKUSA-N |
| Parent Compound | CHEMBL4597954 |
| Active Moiety | CHEMBL4597954 |
5
Targets
13
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.85
ALogP
3
HBA
4
HBD
69.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 9.76
EC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 9.76 | 9.534 | 0.2 | 5 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.91 | 8.434 | 1.2 | 5 |
| MV4-11 CHEMBL613835 | EC50 | 7.81 | 7.81 | 15.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.3 | 7.3 | 49.5 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.76 | 5.76 | 1755.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 334.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 265.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 115.48 | nM | Mus musculus |
| F | 19.8 | % | Mus musculus |
| T1/2 | 15.2 | hr | Mus musculus |
| T1/2 | 7.45 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine