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Compound Detail

CHEMBL4635765

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O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635765
Phase Preclinical
Structure Type MOL
InChI Key KETZCULIMWCEFD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.69
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17NO4
MW 371.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 7.42 7.42 38.0 1
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 7.42 7.42 38.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.82 4.82 15300.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.78 4.78 16800.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.41 4.41 38900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 38.0 nM 7.42 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 38.0 nM 7.42 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 15300.0 nM 4.82 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 15300.0 nM 4.82 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 16800.0 nM 4.78 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 16800.0 nM 4.78 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 38900.0 nM 4.41 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-... 32787087
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 38900.0 nM 4.41 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