Compound Detail
CHEMBL3942173
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CCN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(S(=O)(=O)CC)c2)ncc1F
Basic Information
| ChEMBL ID | CHEMBL3942173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUHYQOAIEQUWNC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
3.86
ALogP
9
HBA
2
HBD
101.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 8.7 | 7.49 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay | 27994749 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of PAK1 phosphorylation in human MCF10A cells | 27994749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Unchecked | 4 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Serine/threonine-protein kinase PAK 1 | 2 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine