Compound Detail
CHEMBL4581388
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
C[C@H]1C[C@@H](N)C2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4581388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YASURKJIUFJZHZ-GXTWGEPZSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.27
ALogP
8
HBA
2
HBD
103.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.4 | 7.9 | 4.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.4 | mL.min-1.g-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 6.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 23.0 | nM | 7.64 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| KYSE-520 cell line | IC50 | = | 98.0 | nM | 7.01 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688459 | 10.1021/acs.jmedchem.8b01726 | ADMET | 5 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | KYSE-520 cell line | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine