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Compound Detail

CHEMBL4746224

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CC1(N)CCN(c2cnc(Sc3ccccc3Cl)c(N)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746224
Phase Preclinical
Structure Type MOL
InChI Key HPRNFWNEHIBURH-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

349.9
MW (Da)
3.18
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.89
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 C16H20ClN5S
MW 349.89
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.16 7.018 70.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.21 5.21 6100.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 5.09 5.09 8140.0 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 = 70.0 nM 7.16 Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unkn... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 70.0 nM 7.16 Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 70.0 nM 7.16 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 98.0 nM 7.01 Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... 35063735
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 251.0 nM 6.6 Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... 32910655
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6100.0 nM 5.21 Inhibition of human ERG by Q-patch assay 32910655
KYSE-520 cell line IC50 = 8140.0 nM 5.09 Antiproliferative activity against human KYSE-520 cells 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
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 11 1
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

Data from ChEMBL 36 via Core Engine