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Compound Detail

CHEMBL223971

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COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223971
Phase Preclinical
Structure Type MOL
InChI Key UVNBMNWTGOQKQF-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.36
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2S
MW 431.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.3 8.05 5.0 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.05 8.05 9.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.92 7.92 12.0 1
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 7.08 7.08 84.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.09 5.09 8100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.94 4.94 11600.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 3 IC50 = 4.0 nM 8.4 Inhibition of Flt4 17425296
Vascular endothelial growth factor receptor 2 IC50 = 5.0 nM 8.3 Inhibition of human KDR kinase by HTRF assay 17425296
Macrophage colony-stimulating factor 1 receptor IC50 = 9.0 nM 8.05 Inhibition of CSF1R 17425296
Mast/stem cell growth factor receptor Kit IC50 = 12.0 nM 7.92 Inhibition of c-Kit 17425296
Vascular endothelial growth factor receptor 2 IC50 = 16.0 nM 7.8 Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T... 17425296
Platelet-derived growth factor receptor IC50 = 84.0 nM 7.08 Inhibition of PDGFR by ELISA 17425296
Angiopoietin-1 receptor IC50 = 8100.0 nM 5.09 Inhibition of Tie2 17425296
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11600.0 nM 4.94 Inhibition of hERG expressed in HEK293 cells assessed as effect on ionic current... 17425296
Tyrosine-protein kinase Lck IC50 = 11700.0 nM 4.93 Inhibition of Lck 17425296

Literature References

PubMed DOI Target Context # Activities
17425296 10.1021/jm061223o Vascular endothelial growth factor receptor 2 2
17425296 10.1021/jm061223o Voltage-gated inwardly rectifying potassium channel KCNH2 2
17425296 10.1021/jm061223o Vascular endothelial growth factor receptor 1 1
17425296 10.1021/jm061223o Vascular endothelial growth factor receptor 3 1
17425296 10.1021/jm061223o Platelet-derived growth factor receptor 1
17425296 10.1021/jm061223o Receptor-type tyrosine-protein kinase FLT3 1
17425296 10.1021/jm061223o Macrophage colony-stimulating factor 1 receptor 1
17425296 10.1021/jm061223o Mast/stem cell growth factor receptor Kit 1
17425296 10.1021/jm061223o Angiopoietin-1 receptor 1
17425296 10.1021/jm061223o Tyrosine-protein kinase Lck 1
17425296 10.1021/jm061223o Tyrosine-protein kinase Fyn 1
17425296 10.1021/jm061223o Proto-oncogene tyrosine-protein kinase Src 1
17425296 10.1021/jm061223o Tyrosine-protein kinase HCK 1

Data from ChEMBL 36 via Core Engine