Compound Detail
CHEMBL4576938
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Basic Information
| ChEMBL ID | CHEMBL4576938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHFXQKCTUFMCKK-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
3.32
ALogP
8
HBA
0
HBD
83.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.47
Kd 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 6.57 | 6.57 | 270.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.6 | 5.6 | 2530.0 | 1 |
| HCC515 CHEMBL4296386 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| HCC95 CHEMBL4296387 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.25 | 4.25 | 56000.0 | 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 |
|---|---|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 | Kd | = | 270.0 | nM | 6.57 | 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... | - |
| HCC515 | IC50 | = | 34000.0 | nM | 4.47 | Growth inhibition of human HCC515 cells incubated for 3 days | - |
| HCC95 | IC50 | = | 40000.0 | nM | 4.4 | Growth inhibition of human HCC95 cells incubated for 3 days | - |
| NCI-H226 | IC50 | = | 44000.0 | nM | 4.36 | Growth inhibition of human NCI-H226 cells incubated for 3 days | - |
| NCI-H1975 | IC50 | = | 48000.0 | nM | 4.32 | Growth inhibition of human NCI-H1975 cells incubated for 3 days | - |
| Unchecked | IC50 | = | 56000.0 | nM | 4.25 | Growth inhibition of human H1375 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine