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Compound Detail

CHEMBL4288744

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FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288744
Phase Preclinical
Structure Type MOL
InChI Key OONQMOVZTSXSFX-XODNFHPESA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
7.09
ALogP
3
HBA
2
HBD
49.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15ClF3N3OS
MW 473.91
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.95

Activity Summary

IC50 5 meas. best 5.58
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 Ki 5.77 5.77 1700.0 1
Tyrosine-protein phosphatase YopH
CHEMBL4404
 IC50 5.58 5.58 2600.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.54 5.54 2900.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.21 5.21 6200.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.03 5.03 9400.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Low molecular weight protein-tyrosine phosphatase A Ki = 1700.0 nM 5.77 Non-competitive inhibition of Mycobacterium tuberculosis PtpA using p-nitropheny... 30389409
Tyrosine-protein phosphatase YopH IC50 = 2600.0 nM 5.58 Inhibition of recombinant Yersinia enterocolitica YopH using p-nitrophenyl phosp... 30389409
Low molecular weight protein-tyrosine phosphatase A IC50 = 2900.0 nM 5.54 Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl ph... 30389409
Phosphotyrosine protein phosphatase IC50 = 6200.0 nM 5.21 Inhibition of recombinant Mycobacterium tuberculosis PtpB using p-nitrophenyl ph... 30389409
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 9400.0 nM 5.03 Inhibition of recombinant human Ptp1B using p-nitrophenyl phosphate as substrate... 30389409
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 15700.0 nM 4.8 Inhibition of recombinant human PTP-PEST using p-nitrophenyl phosphate as substr... 30389409

Literature References

PubMed DOI Target Context # Activities
30389409 10.1016/j.bmc.2018.10.030 Unchecked 5
30389409 10.1016/j.bmc.2018.10.030 Low molecular weight protein-tyrosine phosphatase A 3
30389409 10.1016/j.bmc.2018.10.030 Phosphotyrosine protein phosphatase 1
30389409 10.1016/j.bmc.2018.10.030 Tyrosine-protein phosphatase non-receptor type 1 1
30389409 10.1016/j.bmc.2018.10.030 Tyrosine-protein phosphatase YopH 1
30389409 10.1016/j.bmc.2018.10.030 Tyrosine-protein phosphatase non-receptor type 12 1
30389409 10.1016/j.bmc.2018.10.030 Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine