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Compound Detail

CHEMBL4072731

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Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072731
Phase Preclinical
Structure Type MOL
InChI Key JJRJKCCMGSERLB-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.72
ALogP
5
HBA
3
HBD
95.2
PSA (Ų)
0.42
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 C25H26N6O2
MW 442.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.7 8.7 2.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.62 8.62 2.4 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 8.14 8.14 7.2 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 7.14 7.14 72.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.8 6.8 160.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.8 6.8 159.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.64 5.64 2280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2253.6 ng.hr.mL-1 Rattus norvegicus
AUC 713.0 ng.hr.mL-1 Rattus norvegicus
AUC 691.08 ng.hr.mL-1 Rattus norvegicus
AUC 4245.24 ng.hr.mL-1 Rattus norvegicus
AUC 2243.82 ng.hr.mL-1 Rattus norvegicus
AUC 5388.11 ng.hr.mL-1 Rattus norvegicus
CL 15.83 mL.min-1.kg-1 Rattus norvegicus
Cmax 4268.73 nM Rattus norvegicus
Cmax 1482.42 nM Rattus norvegicus
Cmax 264.39 nM Rattus norvegicus
MRT 14.8 hr Rattus norvegicus
MRT 6.48 hr Rattus norvegicus
T1/2 0.7793 hr Rattus norvegicus
T1/2 5.09 hr Rattus norvegicus
T1/2 0.69 hr Rattus norvegicus
T1/2 10.97 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.0 nM 8.7 Inhibition of human His-tagged FLT3 (564 to 958 residues) expressed in baculovir... 28541695
Mast/stem cell growth factor receptor Kit IC50 = 2.4 nM 8.62 Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate prein... 28541695
Platelet-derived growth factor receptor alpha IC50 = 7.2 nM 8.14 Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate... 28541695
Vascular endothelial growth factor receptor 3 IC50 = 72.0 nM 7.14 Inhibition of human GST-tagged FLT4 (800 to 1297 residues) expressed in baculovi... 28541695
Macrophage colony-stimulating factor 1 receptor IC50 = 160.0 nM 6.8 Inhibition of human full length His-tagged CSF1R expressed in baculovirus by Z'L... 28541695
Vascular endothelial growth factor receptor 1 IC50 = 159.0 nM 6.8 Inhibition of human GST-tagged FLT1 (781 to 1338 residues) expressed in baculovi... 28541695
Vascular endothelial growth factor receptor 2 IC50 = 2280.0 nM 5.64 Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate pre... 28541695

Literature References

PubMed DOI Target Context # Activities
28541695 10.1021/acs.jmedchem.7b00468 Rattus norvegicus 22
28541695 10.1021/acs.jmedchem.7b00468 Mast/stem cell growth factor receptor Kit 17
28541695 10.1021/acs.jmedchem.7b00468 Tyrosine-protein kinase ABL1 15
28541695 10.1021/acs.jmedchem.7b00468 Mus musculus 6
28541695 10.1021/acs.jmedchem.7b00468 GISTT1 5
28541695 10.1021/acs.jmedchem.7b00468 BaF3 5
28541695 10.1021/acs.jmedchem.7b00468 Platelet-derived growth factor receptor alpha 4
28541695 10.1021/acs.jmedchem.7b00468 Macrophage colony-stimulating factor 1 receptor 3
28541695 10.1021/acs.jmedchem.7b00468 Platelet-derived growth factor receptor beta 3
28541695 10.1021/acs.jmedchem.7b00468 Receptor-type tyrosine-protein kinase FLT3 3
28541695 10.1021/acs.jmedchem.7b00468 Unchecked 2
28541695 10.1021/acs.jmedchem.7b00468 Proto-oncogene tyrosine-protein kinase receptor Ret 2
28541695 10.1021/acs.jmedchem.7b00468 Vascular endothelial growth factor receptor 3 2
28541695 10.1021/acs.jmedchem.7b00468 Vascular endothelial growth factor receptor 1 2
28541695 10.1021/acs.jmedchem.7b00468 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28541695 10.1021/acs.jmedchem.7b00468 Tyrosine-protein kinase ABL2 1
28541695 10.1021/acs.jmedchem.7b00468 CHO 1
28541695 10.1021/acs.jmedchem.7b00468 MEG-01 1
28541695 10.1021/acs.jmedchem.7b00468 K562 1
28541695 10.1021/acs.jmedchem.7b00468 Liver 1

Data from ChEMBL 36 via Core Engine