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Compound Detail

CHEMBL1940274

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COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940274
Phase Preclinical
Structure Type MOL
InChI Key TWYCZJMOEMMCGC-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.40
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O4
MW 447.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.53

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.4 8.4 4.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.15 8.15 7.0 3
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.1 8.1 8.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.1 8.1 8.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.0 7.0 100.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.9 mL.min-1.kg-1 Rattus norvegicus
CL 3.3 mL.min-1.kg-1 Canis lupus familiaris
F 34.0 % Rattus norvegicus
F 23.0 % Canis lupus familiaris
Fu 0.033 - Homo sapiens
Fu 0.07 - Canis lupus familiaris
T1/2 1.3 hr Rattus norvegicus
T1/2 4.2 hr Canis lupus familiaris
T1/2 6.0 hr Rattus norvegicus
T1/2 6.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 4.0 nM 8.4 Inhibition of PDGFRbeta phosphorylation by cell based assay 22153662
Platelet-derived growth factor receptor beta IC50 = 4.0 nM 8.4 Inhibition of PDGFRbeta 22497760
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.0 nM 8.15 Inhibition of FLT3 phosphorylation by cell based assay 22153662
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.0 nM 8.15 Inhibition of Flt3 22497760
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.0 nM 8.15 Inhibition of FLT3 (unknown origin) 31466809
Vascular endothelial growth factor receptor 3 IC50 = 8.0 nM 8.1 Inhibition of VEGFR3 phosphorylation by cell based assay 22153662
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 Inhibition of KDR 22497760
Macrophage colony-stimulating factor 1 receptor IC50 = 100.0 nM 7.0 Inhibition of CSF1R phosphorylation by cell based assay 22153662
Macrophage colony-stimulating factor 1 receptor IC50 = 100.0 nM 7.0 Inhibition of CSF-1R 22497760
Cytochrome P450 2C9 IC50 = 8000.0 nM 5.1 Inhibition of CYP2C9 22153662

Literature References

PubMed DOI Target Context # Activities
22153662 10.1016/j.bmcl.2011.11.019 Rattus norvegicus 6
22153662 10.1016/j.bmcl.2011.11.019 Canis familiaris 6
30565931 10.1021/acs.jmedchem.8b01594 BaF3 4
22153662 10.1016/j.bmcl.2011.11.019 Mus musculus 4
30204441 10.1021/acs.jmedchem.8b00938 Mast/stem cell growth factor receptor Kit 3
22153662 10.1016/j.bmcl.2011.11.019 Serum 2
22153662 10.1016/j.bmcl.2011.11.019 Calu-6 2
22153662 10.1016/j.bmcl.2011.11.019 Hepatocyte 1
22497760 10.1016/j.bmcl.2012.03.074 Vascular endothelial growth factor receptor 2 1
22497760 10.1016/j.bmcl.2012.03.074 Receptor-type tyrosine-protein kinase FLT3 1
22497760 10.1016/j.bmcl.2012.03.074 Platelet-derived growth factor receptor beta 1
22153662 10.1016/j.bmcl.2011.11.019 LoVo 1
22153662 10.1016/j.bmcl.2011.11.019 C6 1
22153662 10.1016/j.bmcl.2011.11.019 Platelet-derived growth factor receptor alpha 1
22153662 10.1016/j.bmcl.2011.11.019 Mast/stem cell growth factor receptor Kit 1
22153662 10.1016/j.bmcl.2011.11.019 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22153662 10.1016/j.bmcl.2011.11.019 Receptor-type tyrosine-protein kinase FLT3 1
22153662 10.1016/j.bmcl.2011.11.019 Cytochrome P450 2C9 1
22153662 10.1016/j.bmcl.2011.11.019 Macrophage colony-stimulating factor 1 receptor 1
22153662 10.1016/j.bmcl.2011.11.019 Vascular endothelial growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine