Compound Detail
CHEMBL5661936
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CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl
Basic Information
| ChEMBL ID | CHEMBL5661936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMGGCECGUUCYOI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3609327 |
| Active Moiety | CHEMBL3609327 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
5.75
ALogP
9
HBA
1
HBD
79.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 8.1 | 7.71 | 8.0 | 2 |
| Serine/threonine-protein kinase PAK 2 CHEMBL4487 | IC50 | 7.89 | 7.89 | 12.8 | 1 |
| Serine/threonine-protein kinase PAK 3 CHEMBL2999 | IC50 | 7.71 | 7.71 | 19.3 | 1 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4295682 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of TEV protease fused 6His-tagged PAK1 KD (249 to 545 residues) (unkn... | 23960073 |
| Serine/threonine-protein kinase PAK 2 | IC50 | = | 12.8 | nM | 7.89 | Inhibition of PAK2 (unknown origin) by Z-LYTE biochemical assay | 23960073 |
| Serine/threonine-protein kinase PAK 3 | IC50 | = | 19.3 | nM | 7.71 | Inhibition of PAK3 (unknown origin) by Z-LYTE biochemical assay | 23960073 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of wild-type PAK1 (unknown origin) in presence of ATP by KinaseGlo as... | 23960073 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of PAK1 in mouse SC4 [Mouse schwannoma] cells assessed as reduction i... | 23960073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23960073 | 10.1074/jbc.m113.510933 | Unchecked | 13 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 1 | 4 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 4 | 2 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 2 | 2 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 3 | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Tyrosine-protein kinase Yes | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Angiopoietin-1 receptor | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 6 | 1 |
| 23960073 | 10.1074/jbc.m113.510933 | Serine/threonine-protein kinase PAK 5 | 1 |
Data from ChEMBL 36 via Core Engine