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Compound Detail

CHEMBL4475043

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C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475043
Phase Preclinical
Structure Type MOL
InChI Key HNONCNSCKGVMAR-BBATYDOGSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

433.3
MW (Da)
3.66
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Cl2N6O
MW 433.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.4 7.7 4.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.3 8.0075 5.0 4
KYSE-520 cell line
CHEMBL612701
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4.0 nM 8.4 Inhibition of human ERG by Q-patch assay 30688462
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5.0 nM 8.3 Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 ... 34643390
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 6.0 nM 8.22 Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... 30688462
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10.0 nM 8.0 Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE5... 34643390
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 31.0 nM 7.51 Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... 30688462
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 100.0 nM 7.0 Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization ... 34643390
KYSE-520 cell line IC50 = 460.0 nM 6.34 Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... 30688462

Literature References

PubMed DOI Target Context # Activities
34643390 10.1021/acs.jmedchem.1c01132 ADMET 4
30688462 10.1021/acs.jmedchem.8b01725 Tyrosine-protein phosphatase non-receptor type 11 2
34643390 10.1021/acs.jmedchem.1c01132 Tyrosine-protein phosphatase non-receptor type 11 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
34643390 10.1021/acs.jmedchem.1c01132 No relevant target 1
34643390 10.1021/acs.jmedchem.1c01132 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine