Compound Detail
CHEMBL5773485
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NCc1ccnc(NS(=O)(=O)c2ccc(C3CC3C(=O)Nc3ccc4cncc(Cl)c4c3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5773485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJVGQDMDOVIHME-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.0
MW (Da)
4.28
ALogP
6
HBA
3
HBD
127.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 8.0 | nM | 8.1 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Rho-associated protein kinase 1 | IC50 | = | 9.0 | nM | 8.05 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 11.0 | nM | 7.96 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 15.0 | nM | 7.82 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 47.0 | nM | 7.33 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 132.0 | nM | 6.88 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
Data from ChEMBL 36 via Core Engine