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Compound Detail

CHEMBL3903926

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COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2c(s1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3903926
Phase Preclinical
Structure Type MOL
InChI Key FBHDOKDDKKSQTM-SFTDATJTSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
3.21
ALogP
7
HBA
4
HBD
146.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O6S2
MW 544.66
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 IC50 9.0 9.0 1.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase beta IC50 = 1.0 nM 9.0 Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins fol... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 1.0 nM 9.0 HPTP Assay: HPTP-β inhibition can be tested by any method chosen by the formulat... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 1.0 nM 9.0 Inhibitory Activity Assay: Non-limiting examples of the HPTP-β IC50 (μM) activit... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 1.0 nM 9.0 Inhibitory Activity Assay: Non-limiting examples of the HPTPβ IC50 (μM) activity... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 1.0 nM 9.0 Inhibitory Activity to HPTP-β: Non-limiting examples of the HPTP-β IC50(μM) acti... -

Data from ChEMBL 36 via Core Engine