Compound Detail
CHEMBL4641789
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Basic Information
| ChEMBL ID | CHEMBL4641789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGLKBEPKKDHHKY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.51
ALogP
7
HBA
3
HBD
93.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.3367 | 16.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic ... | 31928839 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of ACK1 D163E mutant in mouse BaF3 cells | 34735773 |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | Inhibition of ACK1 R806Q mutant in mouse BaF3 cells | 34735773 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of TNK2 D163E mutant in human BaF3 cells assessed as reduction in cel... | 31928839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34735773 | 10.1021/acs.jmedchem.1c01030 | Unchecked | 2 |
| 31928839 | 10.1016/j.bmcl.2020.126948 | Activated CDC42 kinase 1 | 1 |
| 31928839 | 10.1016/j.bmcl.2020.126948 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine