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Compound Detail

CHEMBL374627

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CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCC(C)(C)O)c4)n[nH]c2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374627
Phase Preclinical
Structure Type MOL
InChI Key XBPAQYJYYHPNMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.97
ALogP
5
HBA
2
HBD
55.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4OS
MW 446.62
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.62 5.62 2370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 2370.0 nM 5.62 Inhibition of human KDR kinase by HTRF assay 17425296

Literature References

PubMed DOI Target Context # Activities
17425296 10.1021/jm061223o Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine