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Compound Detail

CHEMBL5932073

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CC(C)(C)n1nc(-c2cc3ccc(C#N)nc3[nH]2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5932073
Phase Preclinical
Structure Type MOL
InChI Key CWSCPSVUYNXXPY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.58
ALogP
7
HBA
2
HBD
122.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N8
MW 332.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.4 7.35 4.0 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.26 5.26 5480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 4.0 nM 8.4 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 4.0 nM 8.4 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 500.0 nM 6.3 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 500.0 nM 6.3 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Vascular endothelial growth factor receptor 2 IC50 = 5480.0 nM 5.26 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Vascular endothelial growth factor receptor 2 IC50 = 5480.0 nM 5.26 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -

Data from ChEMBL 36 via Core Engine