Compound Detail
CHEMBL3964858
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)ccc1N1C[C@@H]2C[C@H]1CN2C
Basic Information
| ChEMBL ID | CHEMBL3964858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRMHHJAFUYMEV-VXKWHMMOSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
3.92
ALogP
9
HBA
2
HBD
101.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 9.24 | 8.1 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7700.0 | nM | Mus musculus |
| Fu | 0.029 | - | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay | 27994749 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of PAK1 phosphorylation in human MCF10A cells | 27994749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994749 | 10.1021/acsmedchemlett.6b00322 | ADMET | 6 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Unchecked | 5 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Serine/threonine-protein kinase PAK 1 | 2 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | Mus musculus | 2 |
| 27994749 | 10.1021/acsmedchemlett.6b00322 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine