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Compound Detail

CHEMBL5276611

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Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276611
Phase Preclinical
Structure Type MOL
InChI Key OODPPJDFRMJIDK-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
5.41
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F4N4O2
MW 442.37
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 14 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 10.11 10.11 0.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.4 8.3167 4.0 3
BaF3
CHEMBL614524
 IC50 8.05 6.1129 9.0 7
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.75 6.75 177.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.65 6.65 223.0 1
Vascular endothelial growth factor receptor 2
CHEMBL3337
 IC50 6.5 6.5 320.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.833 mL.min-1.kg-1 Rattus norvegicus
F 9.0 % Rattus norvegicus
T1/2 16.0 hr Rattus norvegicus
T1/2 4.5 hr Rattus norvegicus
Tmax 5.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 0.077 nM 10.11 Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as cell ... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO c... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC c... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylat... 26629594
BaF3 IC50 = 9.0 nM 8.05 Antiproliferative activity against mouse BaF3 cells expressing Tel-KDR-myc1.3 as... 26629594
BaF3 IC50 = 16.0 nM 7.8 Antiproliferative activity against mouse BaF3 cells expressing Tel-PDGFRbeta ass... 26629594
Vascular endothelial growth factor receptor 3 IC50 = 177.0 nM 6.75 Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylat... 26629594
Vascular endothelial growth factor receptor 1 IC50 = 223.0 nM 6.65 Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylat... 26629594
BaF3 IC50 = 226.0 nM 6.65 Antiproliferative activity against mouse BaF3 cells expressing PTC3-RET assessed... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 320.0 nM 6.5 Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in bacu... 26629594
BaF3 IC50 = 8200.0 nM 5.09 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD assessed... 26629594
BaF3 IC50 = 8257.0 nM 5.08 Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR3 assesse... 26629594
BaF3 IC50 = 8506.0 nM 5.07 Antiproliferative activity against mouse BaF3 cells expressing KIT D816V mutant ... 26629594
BaF3 IC50 = 8900.0 nM 5.05 Antiproliferative activity against mouse BaF3 cells expressing Tel-IGF-1R assess... 26629594

Literature References

PubMed DOI Target Context # Activities
26629594 10.1021/acs.jmedchem.5b01582 ADMET 18
26629594 10.1021/acs.jmedchem.5b01582 BaF3 12
26629594 10.1021/acs.jmedchem.5b01582 B16-BL6 10
26629594 10.1021/acs.jmedchem.5b01582 Mus musculus 9
26629594 10.1021/acs.jmedchem.5b01582 Unchecked 8
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 2 4
26629594 10.1021/acs.jmedchem.5b01582 HUVEC 2
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 3 1
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine