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Compound Detail

CHEMBL3759079

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Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759079
Phase Preclinical
Structure Type MOL
InChI Key YFPYQMFBXQUNHH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.63
ALogP
10
HBA
1
HBD
108.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N9O
MW 439.48
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.99

Activity Summary

IC50 2 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.12 8.12 7.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.51 7.51 31.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1753.0 ng.hr.mL-1 Mus musculus
CL 9.0 mL.min-1.g-1 Homo sapiens
CL 16.0 mL.min-1.g-1 Mus musculus
CL 36.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 7.5 nM 8.12 Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as subs... 26698536
NON-PROTEIN TARGET IC50 = 31.2 nM 7.51 Antiproliferative activity against human EBC1 cells after 72 hrs by SRB assay 26698536

Literature References

PubMed DOI Target Context # Activities
26698536 10.1016/j.ejmech.2015.11.042 ADMET 4
26698536 10.1016/j.ejmech.2015.11.042 NON-PROTEIN TARGET 3
26698536 10.1016/j.ejmech.2015.11.042 No relevant target 3
26698536 10.1016/j.ejmech.2015.11.042 Liver microsome 2
26698536 10.1016/j.ejmech.2015.11.042 Mus musculus 2
26698536 10.1016/j.ejmech.2015.11.042 Tyrosine-protein kinase ABL1 1
26698536 10.1016/j.ejmech.2015.11.042 Hepatocyte growth factor receptor 1
26698536 10.1016/j.ejmech.2015.11.042 Ephrin type-A receptor 2 1
26698536 10.1016/j.ejmech.2015.11.042 Proto-oncogene tyrosine-protein kinase Src 1
26698536 10.1016/j.ejmech.2015.11.042 Receptor-type tyrosine-protein kinase FLT3 1
26698536 10.1016/j.ejmech.2015.11.042 Vascular endothelial growth factor receptor 1 1
26698536 10.1016/j.ejmech.2015.11.042 Epidermal growth factor receptor 1
26698536 10.1016/j.ejmech.2015.11.042 Vascular endothelial growth factor receptor 2 1
26698536 10.1016/j.ejmech.2015.11.042 Platelet-derived growth factor receptor beta 1
26698536 10.1016/j.ejmech.2015.11.042 Platelet-derived growth factor receptor alpha 1
26698536 10.1016/j.ejmech.2015.11.042 Insulin-like growth factor 1 receptor 1
26698536 10.1016/j.ejmech.2015.11.042 Fibroblast growth factor receptor 1 1
26698536 10.1016/j.ejmech.2015.11.042 Tyrosine-protein kinase Mer 1
26698536 10.1016/j.ejmech.2015.11.042 Tyrosine-protein kinase receptor TYRO3 1
26698536 10.1016/j.ejmech.2015.11.042 Tyrosine-protein kinase receptor UFO 1

Data from ChEMBL 36 via Core Engine