Compound Detail
CHEMBL4542842
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Basic Information
| ChEMBL ID | CHEMBL4542842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDFFNHXELCQKJZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.74
ALogP
8
HBA
1
HBD
94.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.1
Kd 2 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 4.47 | 4.47 | 34200.0 | 1 |
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 4.29 | 4.29 | 51300.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Kd | = | 34200.0 | nM | 4.47 | Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spect... | - |
| Connector enhancer of kinase suppressor of ras 1 | Kd | = | 51300.0 | nM | 4.29 | Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy | - |
| NCI-H1975 | IC50 | = | 80000.0 | nM | 4.1 | Growth inhibition of human NCI-H1975 cells incubated for 3 days | - |
| A549 | IC50 | = | 90000.0 | nM | 4.05 | Growth inhibition of human A549 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine