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Compound Detail

CHEMBL5619285

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CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(Cl)cn4)c3Cl)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5619285
Phase Preclinical
Structure Type MOL
InChI Key ILSZNLURKZITDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
4.90
ALogP
7
HBA
2
HBD
97.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22Cl2N6OS
MW 489.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.66 6.66 217.6 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 = 217.6 nM 6.66 Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted ... 39303516

Literature References

PubMed DOI Target Context # Activities
39303516 10.1016/j.ejmech.2024.116830 Tyrosine-protein phosphatase non-receptor type 11 1

Data from ChEMBL 36 via Core Engine