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Compound Detail

CHEMBL104279

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Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104279
Phase Preclinical
Structure Type MOL
InChI Key MLKHXLFEYOOYEY-NVNXTCNLSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.32
ALogP
4
HBA
2
HBD
94.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O3S
MW 353.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 8.38
EC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.38 7.7467 4.2 3
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.16 8.16 6.9 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.12 8.12 7.6 1
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 7.85 7.85 14.0 2
Low affinity immunoglobulin epsilon Fc receptor
CHEMBL2940
 EC50 6.5 6.5 313.0 1
Tyrosine-protein kinase SYK
CHEMBL4364
 EC50 6.5 6.5 313.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 4.17 nM 8.38 Inhibition of TrkA (unknown origin) 27318978
NT-3 growth factor receptor IC50 = 6.86 nM 8.16 Inhibition of TrkC (unknown origin) 27318978
BDNF/NT-3 growth factors receptor IC50 = 7.62 nM 8.12 Inhibition of TrkB (unknown origin) 27318978
Tyrosine-protein kinase SYK IC50 = 14.0 nM 7.85 Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast... 12941345
Tyrosine-protein kinase SYK IC50 = 14.0 nM 7.85 Inhibition of SYK 22257213
High affinity nerve growth factor receptor IC50 = 36.7 nM 7.43 Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect... 27318978
High affinity nerve growth factor receptor IC50 = 36.73 nM 7.43 Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect... 27318978
Low affinity immunoglobulin epsilon Fc receptor EC50 = 313.0 nM 6.5 Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation a... 12941345
Tyrosine-protein kinase SYK EC50 = 313.0 nM 6.5 Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulate... 22257213

Literature References

PubMed DOI Target Context # Activities
27318978 10.1016/j.ejmech.2016.06.003 High affinity nerve growth factor receptor 5
23398362 10.1042/bj20121418 Insulin receptor 4
27318978 10.1016/j.ejmech.2016.06.003 Unchecked 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
17360676 10.1073/pnas.0611681104 Dengue virus 2

Data from ChEMBL 36 via Core Engine