Compound Detail
CHEMBL4546378
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C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4546378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDOIDJXVWAVDGD-MEDUHNTESA-N |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
3.15
ALogP
8
HBA
2
HBD
99.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.3 | 8.0267 | 5.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Detroit 562 CHEMBL1075432 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.3 | mL.min-1.g-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 0.6167 | 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 | = | 5.0 | nM | 8.3 | Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688459 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 33.0 | nM | 7.48 | SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... | - |
| KYSE-520 cell line | IC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... | 30688459 |
| Detroit 562 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human Detroit 562 cells after 24 hrs by Cellt... | 30688459 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human ERG | 30688459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688459 | 10.1021/acs.jmedchem.8b01726 | ADMET | 6 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Mus musculus | 2 |
| 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 | Detroit 562 | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Cytochrome P450 3A4 | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Cytochrome P450 2C9 | 1 |
| 30688459 | 10.1021/acs.jmedchem.8b01726 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine