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Compound Detail

CHEMBL5855741

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CC(C)(C)OC(=O)NC1CCC(n2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5855741
Phase Preclinical
Structure Type MOL
InChI Key VVCAYYBYMIYZIZ-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.0
MW (Da)
4.61
ALogP
8
HBA
3
HBD
136.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN8O2
MW 482.98
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.17 7.5875 6.8 8
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.2 5.2 6350.0 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 = 6.8 nM 8.17 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 6.8 nM 8.17 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.3 nM 7.99 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.3 nM 7.99 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 46.9 nM 7.33 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 46.9 nM 7.33 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 137.0 nM 6.86 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 137.0 nM 6.86 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Vascular endothelial growth factor receptor 2 IC50 = 6350.0 nM 5.2 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Vascular endothelial growth factor receptor 2 IC50 = 6350.0 nM 5.2 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -

Data from ChEMBL 36 via Core Engine