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Compound Detail

CHEMBL4762625

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CC1(N)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762625
Phase Preclinical
Structure Type MOL
InChI Key VPEZYDNNURIHBQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
3.83
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19Cl2N5S
MW 384.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.6 7.3425 25.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.55 5.55 2800.0 2
KYSE-520 cell line
CHEMBL612701
 IC50 5.39 5.39 4070.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 25.0 nM 7.6 Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... 35063735
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 29.0 nM 7.54 Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 30.0 nM 7.52 Inhibition of SHP2 (unknown origin) 37224022
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 195.0 nM 6.71 Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... 32910655
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2800.0 nM 5.55 Inhibition of human ERG by Q-patch assay 32910655
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2800.0 nM 5.55 Inhibition of hERG (unknown origin) 37224022
KYSE-520 cell line IC50 = 4070.0 nM 5.39 Antiproliferative activity against human KYSE-520 cells 32910655
Unchecked IC50 = 16200.0 nM 4.79 Toxicity in mouse 3T3 cells under irradiation by NRU phototoxicity test 32910655

Literature References

PubMed DOI Target Context # Activities
35063735 10.1016/j.ejmech.2022.114106 Tyrosine-protein phosphatase non-receptor type 11 4
32910655 10.1021/acs.jmedchem.0c01170 No relevant target 3
32910655 10.1021/acs.jmedchem.0c01170 Tyrosine-protein phosphatase non-receptor type 11 2
32910655 10.1021/acs.jmedchem.0c01170 Unchecked 2
32910655 10.1021/acs.jmedchem.0c01170 KYSE-520 cell line 1
32910655 10.1021/acs.jmedchem.0c01170 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37224022 10.1021/acs.jmedchem.3c00521 Tyrosine-protein phosphatase non-receptor type 11 1
37224022 10.1021/acs.jmedchem.3c00521 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine