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Compound Detail

CHEMBL3985776

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O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N1c2ccccc2Sc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985776
Phase Preclinical
Structure Type MOL
InChI Key VHRWHERHGHJJJL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

565.5
MW (Da)
7.07
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H17F6NO4S
MW 565.49
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.48

Activity Summary

IC50 6 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 5.66 5.66 2200.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.55 5.55 2800.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.5 5.5 3200.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.47 5.47 3400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 2200.0 nM 5.66 Inhibition of recombinant FAP1 (unknown origin) using pNPP as substrate by spect... 27529021
Receptor-type tyrosine-protein phosphatase C IC50 = 2800.0 nM 5.55 Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spect... 27529021
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of recombinant Mycobacterium tuberculosis PTPB using pNPP as substrat... 27529021
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 3200.0 nM 5.5 Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate by spect... 27529021
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3400.0 nM 5.47 Inhibition of recombinant LYP (unknown origin) using pNPP as substrate by spectr... 27529021
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6600.0 nM 5.18 Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate by spec... 27529021

Literature References

PubMed DOI Target Context # Activities
27529021 10.1039/C6MD00277C Unchecked 1
27529021 10.1039/C6MD00277C Tyrosine-protein phosphatase non-receptor type 11 1
27529021 10.1039/C6MD00277C Tyrosine-protein phosphatase non-receptor type 1 1
27529021 10.1039/C6MD00277C Receptor-type tyrosine-protein phosphatase C 1
27529021 10.1039/C6MD00277C Tyrosine-protein phosphatase non-receptor type 22 1
27529021 10.1039/C6MD00277C Tyrosine-protein phosphatase non-receptor type 13 1

Data from ChEMBL 36 via Core Engine