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Compound Detail

CHEMBL3977448

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COC(=O)Cc1nnc(N[C@@H](Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977448
Phase Preclinical
Structure Type MOL
InChI Key FKTZFMQOSAFOBX-AWEZNQCLSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
4.05
ALogP
11
HBA
3
HBD
143.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O5S4
MW 537.67
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 IC50 8.7 8.7 2.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase beta IC50 = 2.0 nM 8.7 Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins fol... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 2.0 nM 8.7 HPTP Assay: HPTP-β inhibition can be tested by any method chosen by the formulat... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 2.0 nM 8.7 Inhibitory Activity Assay: Non-limiting examples of the HPTP-β IC50 (μM) activit... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 2.0 nM 8.7 Inhibitory Activity Assay: Non-limiting examples of the HPTPβ IC50 (μM) activity... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 2.0 nM 8.7 Inhibitory Activity to HPTP-β: Non-limiting examples of the HPTP-β IC50(μM) acti... -

Data from ChEMBL 36 via Core Engine