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Compound Detail

CHEMBL5898306

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CCn1nc(-c2[nH]c3ncccc3c2Cl)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5898306
Phase Preclinical
Structure Type MOL
InChI Key DNKHTUXQNXCLRA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
2.63
ALogP
6
HBA
2
HBD
98.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN7
MW 313.75
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.36 7.685 4.4 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.19 5.19 6400.0 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 = 4.4 nM 8.36 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 4.4 nM 8.36 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 98.1 nM 7.01 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 98.1 nM 7.01 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Vascular endothelial growth factor receptor 2 IC50 = 6400.0 nM 5.19 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Vascular endothelial growth factor receptor 2 IC50 = 6400.0 nM 5.19 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -

Data from ChEMBL 36 via Core Engine