Compound Detail
CHEMBL247479
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Basic Information
| ChEMBL ID | CHEMBL247479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNSZHQUDPHATEN-QFIPXVFZSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.09
ALogP
7
HBA
1
HBD
72.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Activated CDC42 kinase 1 CHEMBL2079848 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.92 | 6.625 | 119.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ... | 22929232 |
| Tyrosine-protein kinase Lck | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Lck | 17280833 |
| Tyrosine-protein kinase Lck | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotsp... | 25699576 |
| Activated CDC42 kinase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Ack1 | 17280833 |
| Activated CDC42 kinase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of ACK1 kinase (unknown origin) | 25699576 |
| Activated CDC42 kinase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability afte... | 22929232 |
| T-cell | IC50 | = | 119.0 | nM | 6.92 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 17280833 |
| T-cell | IC50 | = | 464.0 | nM | 6.33 | Inhibition of T cell activation in human mixed lymphocyte reaction | 17280833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17280833 | 10.1016/j.bmcl.2007.01.057 | T-cell | 2 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Activated CDC42 kinase 1 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Activated CDC42 kinase 1 | 1 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Tyrosine-protein kinase Lck | 1 |
| 25699576 | 10.1021/jm501929n | Tyrosine-protein kinase Lck | 1 |
| 25699576 | 10.1021/jm501929n | Activated CDC42 kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine