Compound Detail
CHEMBL4464276
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Basic Information
| ChEMBL ID | CHEMBL4464276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCPKOCUPLGSOCH-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.56
ALogP
6
HBA
1
HBD
76.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.6
Kd 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 6.19 | 6.19 | 650.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.6 | 5.6 | 2530.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.4667 | hr | Mus musculus |
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 | = | 650.0 | nM | 6.19 | Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 2530.0 | nM | 5.6 | Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spect... | - |
| A549 | IC50 | = | 25000.0 | nM | 4.6 | Growth inhibition of human A549 cells incubated for 3 days | - |
| NCI-H1373 | IC50 | = | 45000.0 | nM | 4.35 | Growth inhibition of human NCI-H1373 cells incubated for 3 days | - |
| NCI-H1975 | IC50 | = | 60000.0 | nM | 4.22 | Growth inhibition of human NCI-H1975 cells incubated for 3 days | - |
| NCI-H226 | IC50 | = | 60000.0 | nM | 4.22 | Growth inhibition of human NCI-H226 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine