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Compound Detail

CHEMBL4581173

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CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581173
Phase Preclinical
Structure Type MOL
InChI Key YJISKINOWNRRNX-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
3.77
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.91
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 C16H18Cl2N4
MW 337.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.24 5.24 5700.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichi... 27347692
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 SHP2 Allosteric Inhibition Assay: More specifically, the phosphatase reactions w... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5700.0 nM 5.24 SHP2 Allosteric Inhibition Assay: More specifically, the phosphatase reactions w... -

Literature References

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

Data from ChEMBL 36 via Core Engine