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Compound Detail

CHEMBL488840

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Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488840
Phase Preclinical
Structure Type MOL
InChI Key RFSFIDGEFVXSQM-OUKQBFOZSA-N
12
Targets
12
Activities
1
Assay Types
5
PK Parameters
17
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
5.06
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N5OP
MW 417.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.45 8.45 3.6 1
Ephrin type-B receptor 1
CHEMBL5072
 IC50 8.22 8.22 6.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.08 8.08 8.3 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.68 7.68 21.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.52 7.52 30.0 1
K562
CHEMBL385
 IC50 6.96 6.96 109.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.82 6.82 151.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.78 6.78 168.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.66 6.66 221.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.38 6.38 414.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.23 6.23 591.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 10360.52 nM Rattus norvegicus
Cmax 3059.05 nM Rattus norvegicus
F 20.0 % Rattus norvegicus
T1/2 3.93 hr Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 3.0 nM 8.52 Inhibition of Fms 18691885
Tyrosine-protein kinase ABL1 IC50 = 3.58 nM 8.45 Inhibition of Abl kinase 18691885
Ephrin type-B receptor 1 IC50 = 6.0 nM 8.22 Inhibition of EphB1 18691885
Proto-oncogene tyrosine-protein kinase Src IC50 = 8.31 nM 8.08 Inhibition of human Src kinase by TR-FRET assay 18691885
RAF proto-oncogene serine/threonine-protein kinase IC50 = 21.0 nM 7.68 Inhibition of c-Raf 18691885
Ephrin type-B receptor 4 IC50 = 30.0 nM 7.52 Inhibition of EphB4 18691885
K562 IC50 = 109.0 nM 6.96 Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl 18691885
Vascular endothelial growth factor receptor 3 IC50 = 151.0 nM 6.82 Inhibition of Flt4 18691885
NON-PROTEIN TARGET IC50 = 168.0 nM 6.78 Cytotoxicity against mouse BA/F3 cells transfected with wild-type Bcr-Abl 18691885
Platelet-derived growth factor receptor alpha IC50 = 221.0 nM 6.66 Inhibition of PDGFRalpha 18691885
Mast/stem cell growth factor receptor Kit IC50 = 414.0 nM 6.38 Inhibition of Kit 18691885
Vascular endothelial growth factor receptor 1 IC50 = 591.0 nM 6.23 Inhibition of Flt1 18691885

Literature References

PubMed DOI Target Context # Activities
18691885 10.1016/j.bmcl.2008.06.042 Rattus norvegicus 6
18691885 10.1016/j.bmcl.2008.06.042 Unchecked 2
18691885 10.1016/j.bmcl.2008.06.042 Vascular endothelial growth factor receptor 3 2
18691885 10.1016/j.bmcl.2008.06.042 Ephrin type-B receptor 4 1
18691885 10.1016/j.bmcl.2008.06.042 Insulin receptor 1
18691885 10.1016/j.bmcl.2008.06.042 Ephrin type-A receptor 7 1
18691885 10.1016/j.bmcl.2008.06.042 Cyclin-dependent kinase 2 1
18691885 10.1016/j.bmcl.2008.06.042 Vascular endothelial growth factor receptor 1 1
18691885 10.1016/j.bmcl.2008.06.042 Mast/stem cell growth factor receptor Kit 1
18691885 10.1016/j.bmcl.2008.06.042 Platelet-derived growth factor receptor alpha 1
18691885 10.1016/j.bmcl.2008.06.042 RAF proto-oncogene serine/threonine-protein kinase 1
18691885 10.1016/j.bmcl.2008.06.042 Ephrin type-B receptor 1 1
18691885 10.1016/j.bmcl.2008.06.042 Macrophage colony-stimulating factor 1 receptor 1
18691885 10.1016/j.bmcl.2008.06.042 NON-PROTEIN TARGET 1
18691885 10.1016/j.bmcl.2008.06.042 K562 1
18691885 10.1016/j.bmcl.2008.06.042 Tyrosine-protein kinase ABL1 1
18691885 10.1016/j.bmcl.2008.06.042 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine