Compound Detail
CHEMBL4455446
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C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
Basic Information
| ChEMBL ID | CHEMBL4455446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJNXRYLTABACFI-APPDUMDISA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
2.96
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.92 | 7.6733 | 12.0 | 3 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.8 | mL.min-1.g-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| Fu | 0.89 | - | Mus musculus |
| T1/2 | 1.003 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| Vd | 10.5 | L.kg-1 | 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 | = | 12.0 | nM | 7.92 | Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... | 30688462 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 28.0 | nM | 7.55 | Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... | - |
| KYSE-520 cell line | IC50 | = | 167.0 | nM | 6.78 | Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... | 30688462 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human ERG by Q-patch assay | 30688462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688462 | 10.1021/acs.jmedchem.8b01725 | ADMET | 6 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | Mus musculus | 2 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | KYSE-520 cell line | 1 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30688462 | 10.1021/acs.jmedchem.8b01725 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine