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Compound Detail

CHEMBL1910968

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NCC(=O)Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1

Basic Information

ChEMBL ID CHEMBL1910968
Phase Preclinical
Structure Type MOL
InChI Key RYSYYVPUJDSVPM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
5.28
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18Cl2N2O3S
MW 485.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21882820 10.1021/jm2003766 Receptor-type tyrosine-protein phosphatase gamma 1
21882820 10.1021/jm2003766 Tyrosine-protein phosphatase non-receptor type 1 1
21882820 10.1021/jm2003766 Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine