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Compound Detail

CHEMBL88483

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NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88483
Phase Preclinical
Structure Type MOL
InChI Key FHSRUXRMSRJDQV-ZSOIEALJSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.03
ALogP
3
HBA
3
HBD
105.0
PSA (Ų)
0.73
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 C17H17N3O3S
MW 343.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.52 7.52 30.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.1 7.1 80.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.66 6.66 220.0 1
HUVEC
CHEMBL613979
 IC50 6.62 5.9125 240.0 4
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 30.0 nM 7.52 Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial g... 10893303
Proto-oncogene tyrosine-protein kinase Src IC50 = 80.0 nM 7.1 Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase 10893303
Fibroblast growth factor receptor 1 IC50 = 220.0 nM 6.66 Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1 10893303
HUVEC IC50 = 240.0 nM 6.62 Evaluated for the inhibition of cell proliferation induced by PDGF in HUVEC or N... 10893303
HUVEC IC50 = 650.0 nM 6.19 Evaluated for the inhibition of cell proliferation induced by VEGF in HUVEC or N... 10893303
HUVEC IC50 = 2380.0 nM 5.62 Evaluated for the inhibition of cell proliferation induced by FGF in HUVEC or NI... 10893303
HUVEC IC50 = 6000.0 nM 5.22 Evaluated for the inhibition of cell proliferation induced by EGF in HUVEC or NI... 10893303
Platelet-derived growth factor receptor beta IC50 = 11500.0 nM 4.94 Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta 10893303

Literature References

PubMed DOI Target Context # Activities
10893303 10.1021/jm9906116 HUVEC 4
10893303 10.1021/jm9906116 Vascular endothelial growth factor receptor 2 1
10893303 10.1021/jm9906116 Fibroblast growth factor receptor 1 1
10893303 10.1021/jm9906116 Platelet-derived growth factor receptor beta 1
10893303 10.1021/jm9906116 Proto-oncogene tyrosine-protein kinase Src 1
10893303 10.1021/jm9906116 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine