Compound Detail
CHEMBL1422005
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Basic Information
| ChEMBL ID | CHEMBL1422005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDZNHPYAZSXRTI-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
9
PK Parameters
0
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.98
ALogP
7
HBA
0
HBD
74.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Kd 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Connector enhancer of kinase suppressor of ras 1 CHEMBL4296242 | Kd | 5.75 | 5.75 | 1800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 4.76 | 4.76 | 17300.0 | 1 |
| NCI-H2122 CHEMBL1075533 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| HCC515 CHEMBL4296386 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 128000.0 | nM | Mus musculus |
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 0.105 | hr | Mus musculus |
| T1/2 | 9.3 | hr | Canis lupus familiaris |
| t1/2 | - | - | Homo sapiens |
| T1/2 | 13.17 | hr | Bos taurus |
| T1/2 | 0.3167 | hr | Homo sapiens |
| T1/2 | 1.65 | hr | Homo sapiens |
| T1/2 | 0.05 | 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 | = | 1800.0 | nM | 5.75 | Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy | - |
| A549 | IC50 | = | 15000.0 | nM | 4.82 | Growth inhibition of human A549 cells incubated for 3 days | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 17300.0 | nM | 4.76 | Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spect... | - |
| NCI-H2122 | IC50 | = | 27000.0 | nM | 4.57 | Growth inhibition of human NCI-H2122 cells incubated for 3 days | - |
| Unchecked | IC50 | = | 51000.0 | nM | 4.29 | Growth inhibition of human H1375 cells incubated for 3 days | - |
| HCC515 | IC50 | = | 70000.0 | nM | 4.16 | Growth inhibition of human HCC515 cells incubated for 3 days | - |
Data from ChEMBL 36 via Core Engine