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Compound Detail

CHEMBL4445214

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CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445214
Phase Preclinical
Structure Type MOL
InChI Key BBHWSBPGMHSPCC-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
3.35
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.87
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 C16H19Cl2N5
MW 352.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.93

Activity Summary

IC50 5 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.58 6.228 260.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 260.0 nM 6.58 Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichi... 27347692
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 260.0 nM 6.58 Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 260.0 nM 6.58 Inhibition of SHP2 (unknown origin) 37224022
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1980.0 nM 5.7 Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphor... 27347692
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1980.0 nM 5.7 Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... 32910655

Literature References

PubMed DOI Target Context # Activities
27347692 10.1021/acs.jmedchem.6b00680 Tyrosine-protein phosphatase non-receptor type 11 2
32910655 10.1021/acs.jmedchem.0c01170 Tyrosine-protein phosphatase non-receptor type 11 2
37224022 10.1021/acs.jmedchem.3c00521 Tyrosine-protein phosphatase non-receptor type 11 1

Data from ChEMBL 36 via Core Engine