Compound Detail
CHEMBL4476848
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C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4476848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZHZIDHAIVAHMD-SMDDNHRTSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
2.26
ALogP
9
HBA
2
HBD
112.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.75 | 7.5775 | 18.0 | 4 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.53 | 6.53 | 297.0 | 1 |
| Detroit 562 CHEMBL1075432 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 7.9 | mL.min-1.g-1 | Mus musculus |
| CL | 21.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 10.9 | 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 | = | 18.0 | nM | 7.75 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 23.0 | nM | 7.64 | 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 | Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... | 35063735 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 53.0 | nM | 7.28 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| KYSE-520 cell line | IC50 | = | 297.0 | nM | 6.53 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
| Detroit 562 | IC50 | = | 1380.0 | nM | 5.86 | Antiproliferative activity against human Detroit 562 cells after 24 hrs by Cellt... | 30688459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688459 | 10.1021/acs.jmedchem.8b01726 | ADMET | 12 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Detroit 562 | 4 |
| 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 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | No relevant target | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Mus musculus | 1 |
| 35063735 | 10.1016/j.ejmech.2022.114106 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine