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Compound Detail

CHEMBL4641106

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N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641106
Phase Preclinical
Structure Type MOL
InChI Key CEYIJYHWWSYEHH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.3
MW (Da)
3.00
ALogP
3
HBA
2
HBD
90.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9F3N2O3
MW 358.28
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 7.64 7.64 23.0 1
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 7.64 7.64 23.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.97 4.97 10600.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.86 4.86 13700.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.56 4.56 27400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 23.0 nM 7.64 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 23.0 nM 7.64 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10600.0 nM 4.97 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10600.0 nM 4.97 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 13700.0 nM 4.86 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 13700.0 nM 4.86 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 27400.0 nM 4.56 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-... 32787087
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 27400.0 nM 4.56 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -

Literature References

PubMed DOI Target Context # Activities
32787087 10.1021/acs.jmedchem.0c00302 Phosphotyrosine protein phosphatase 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 11 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 1 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 6 1

Data from ChEMBL 36 via Core Engine