Compound Detail
CHEMBL5091324
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CN(C)C(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
Basic Information
| ChEMBL ID | CHEMBL5091324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVHZFZVJXGIAJF-HNNXBMFYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
4.62
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 9.27 | 7.545 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 0.54 | nM | 9.27 | Selectivity interaction (Caliper in vitro dephosphorylation assay (PAK1 desphos.... | - |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 1500.0 | nM | 5.82 | Affinity Biochemical interaction: (Caliper in vitro dephosphorylation assay (PAK... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5724696 | U2OS | 8 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL5058564 | U2OS | 2 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
| - | 10.1021/acschembio.2c00877 | Colon organoid | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5446079 | Serine/threonine-protein kinase PAK 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
Data from ChEMBL 36 via Core Engine