Compound Detail
CHEMBL4085262
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CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4085262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWSTVNCCNITNGB-WCYRKSIYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
5.71
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 6.96 | 6.955 | 111.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK | IC50 | = | 111.0 | nM | 6.96 | Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect ... | 28662963 |
| Tyrosine-protein kinase HCK | IC50 | = | 112.2 | nM | 6.95 | Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect ... | 28662963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662963 | 10.1016/j.bmc.2017.05.053 | Tyrosine-protein kinase HCK | 2 |
Data from ChEMBL 36 via Core Engine