Compound Detail
CHEMBL4439996
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Basic Information
| ChEMBL ID | CHEMBL4439996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBJWUHYBOGBDFE-AATRIKPKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.08
ALogP
7
HBA
3
HBD
112.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.22
Kd 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 5.81 | 5.81 | 1560.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.32 | 5.32 | 4800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 | Kd | = | 1560.0 | nM | 5.81 | Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 4800.0 | nM | 5.32 | Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spect... | - |
| A549 | IC50 | = | 60000.0 | nM | 4.22 | Growth inhibition of human A549 cells incubated for 3 days | - |
| NCI-H226 | IC50 | = | 75000.0 | nM | 4.12 | Growth inhibition of human NCI-H226 cells incubated for 3 days | - |
| NCI-H1373 | IC50 | = | 82000.0 | nM | 4.09 | Growth inhibition of human NCI-H1373 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine