Compound Detail
CHEMBL4175555
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CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4175555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUTGPKYBTPTJKM-SYZQJQIISA-N |
12
Targets
12
Activities
1
Assay Types
7
PK Parameters
17
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
4.63
ALogP
9
HBA
5
HBD
165.7
PSA (Ų)
0.10
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 6.63 | 6.63 | 234.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| HEL CHEMBL613888 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.45 | 6.45 | 359.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.22 | 5.22 | 6065.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.13 | 5.13 | 7472.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4470.13 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 71.6 | mL.min-1.g-1 | Mus musculus |
| CL | 2246.64 | ml/hr/mg | Rattus norvegicus |
| Cmax | 2553.65 | nM | Rattus norvegicus |
| T1/2 | 0.3233 | hr | Mus musculus |
| T1/2 | 5.14 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine