Compound Detail
CHEMBL4515226
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Basic Information
| ChEMBL ID | CHEMBL4515226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXUUIRDMWURGHL-ONEGZZNKSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
1.80
ALogP
5
HBA
3
HBD
92.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.52
Kd 2 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 4.14 | 4.14 | 72500.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 30000.0 | nM | 4.52 | Growth inhibition of human A549 cells incubated for 3 days | - |
| NCI-H1373 | IC50 | = | 38000.0 | nM | 4.42 | Growth inhibition of human NCI-H1373 cells incubated for 3 days | - |
| NCI-H226 | IC50 | = | 55000.0 | nM | 4.26 | Growth inhibition of human NCI-H226 cells incubated for 3 days | - |
| Connector enhancer of kinase suppressor of ras 1 | Kd | = | 72500.0 | nM | 4.14 | Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy | - |
| NCI-H1975 | IC50 | = | 100000.0 | nM | 4.0 | Growth inhibition of human NCI-H1975 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine