Compound Detail
CHEMBL5756060
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O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)NC[C@H]2CCCNC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5756060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUJRYKFJARKTIO-RHWLQSKTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.25
ALogP
5
HBA
3
HBD
100.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 0.5 | nM | 9.3 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Rho-associated protein kinase 2 | IC50 | = | 3.0 | nM | 8.52 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 65.0 | nM | 7.19 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
Data from ChEMBL 36 via Core Engine