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Compound Detail

CHEMBL51314

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CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51314
Phase Preclinical
Structure Type MOL
InChI Key VZQDDSYKVYARDW-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.72
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO3
MW 307.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.63

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 7.0 7.0 100.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.7 5.8467 200.0 3
Cathepsin S
CHEMBL2954
 IC50 6.4 6.4 400.0 1
Procathepsin L
CHEMBL3837
 IC50 6.3 6.3 500.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.02 6.02 950.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.42 5.42 3800.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 100.0 nM 7.0 In vitro inhibition of human T-cell proliferation 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 200.0 nM 6.7 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112
Cathepsin S IC50 = 400.0 nM 6.4 Inhibitory concentration against Cathepsin S 11356112
Procathepsin L IC50 = 500.0 nM 6.3 Inhibitory concentration against Cathepsin L 11356112
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 950.0 nM 6.02 Inhibition of 6xHis-tagged PTP1B (unknown origin) Escherichia coli BL21 (DE3)-RI... 37966047
Receptor-type tyrosine-protein phosphatase C IC50 = 3800.0 nM 5.42 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 3800.0 nM 5.42 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Tyrosine-protein kinase Lck IC50 = 3800.0 nM 5.42 Inhibition of Lck phosphorylation 17897956
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 7000.0 nM 5.16 Inhibitory concentration against FAP-1 pNPP 11356112

Literature References

PubMed DOI Target Context # Activities
11356112 10.1021/jm000447i Receptor-type tyrosine-protein phosphatase C 3
11356112 10.1021/jm000447i T-cell 2
11356112 10.1021/jm000447i Tyrosine-protein phosphatase non-receptor type 13 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
11356112 10.1021/jm000447i Tyrosine-protein phosphatase non-receptor type 1 1
11356112 10.1021/jm000447i Cathepsin B 1
11356112 10.1021/jm000447i Procathepsin L 1
11356112 10.1021/jm000447i Cathepsin S 1
17897956 10.1074/jbc.m706923200 Tyrosine-protein kinase Lck 1
17897956 10.1074/jbc.m706923200 Tyrosine-protein phosphatase non-receptor type 1 1
17897956 10.1074/jbc.m706923200 Tyrosine-protein phosphatase non-receptor type 13 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
37966047 10.1021/acs.jmedchem.3c01348 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine