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Compound Detail

CHEMBL1713374

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CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1713374
Phase Preclinical
Structure Type MOL
InChI Key JKCMFDJAOHQAOB-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
5.32
ALogP
4
HBA
1
HBD
65.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3OS
MW 389.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.95

Activity Summary

IC50 7 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.27 5.11 5400.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.0 4.745 10000.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.96 4.96 11000.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.46 4.46 35000.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.14 4.14 71900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5400.0 nM 5.27 Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG subs... 21341673
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 10000.0 nM 5.0 Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate 21341673
Receptor-type tyrosine-protein phosphatase C IC50 = 11000.0 nM 4.96 Inhibition of CD45 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 11300.0 nM 4.95 Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate 21341673
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 32300.0 nM 4.49 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 35000.0 nM 4.46 Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate 21341673
Low molecular weight phosphotyrosine protein phosphatase IC50 = 71900.0 nM 4.14 Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate 21341673

Literature References

PubMed DOI Target Context # Activities
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 22 3
21341673 10.1021/jm101202j Receptor-type tyrosine-protein phosphatase C 2
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 12 1
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 7 1
21341673 10.1021/jm101202j Low molecular weight phosphotyrosine protein phosphatase 1

Data from ChEMBL 36 via Core Engine