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Compound Detail

CHEMBL5418423

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NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418423
Phase Preclinical
Structure Type MOL
InChI Key MKVJEWXMOVKCHS-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
2.49
ALogP
8
HBA
3
HBD
131.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F2N7O2
MW 411.37
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.54

Activity Summary

IC50 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.15 8.15 7.0 3
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.29 7.265 51.0 4
Epidermal growth factor receptor
CHEMBL203
 IC50 7.14 7.14 73.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.0 6.0 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of human recombinant VEGFR-2 in the presence of ATP 38389872
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of VEGFR2 (unknown origin) 38728867
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:... 37453330
Serine/threonine-protein kinase B-raf IC50 = 51.0 nM 7.29 Inhibition of wild-type B-RAF (unknown origin) 38728867
Serine/threonine-protein kinase B-raf IC50 = 51.0 nM 7.29 Inhibition of B-RAF V600E mutant (unknown origin) using magnesium acetate as sub... 37453330
Serine/threonine-protein kinase B-raf IC50 = 57.0 nM 7.24 Inhibition of B-RAF (unknown origin) 38728867
Serine/threonine-protein kinase B-raf IC50 = 57.0 nM 7.24 Inhibition of human recombinant B-Raf using magnesium acetate as substrate incub... 37453330
Epidermal growth factor receptor IC50 = 73.0 nM 7.14 Inhibition of human EGFR 38728867
Epidermal growth factor receptor IC50 = 73.0 nM 7.14 Inhibition of human recombinant EGFR using poly(Glu-Tyr) as substrate at 4:1 rat... 37453330
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1000.0 nM 6.0 Inhibition of C-RAF (unknown origin) 38728867
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1000.0 nM 6.0 Inhibition of human recombinant C-Raf using Glu-Tyr-Met-Pro-Met-Glu as substrate... 37453330

Literature References

PubMed DOI Target Context # Activities
38728867 10.1016/j.ejmech.2024.116472 Serine/threonine-protein kinase B-raf 2
37453330 10.1016/j.ejmech.2023.115626 Serine/threonine-protein kinase B-raf 2
38389872 10.1039/d3md00506b Vascular endothelial growth factor receptor 2 1
38728867 10.1016/j.ejmech.2024.116472 Vascular endothelial growth factor receptor 2 1
38728867 10.1016/j.ejmech.2024.116472 RAF proto-oncogene serine/threonine-protein kinase 1
38728867 10.1016/j.ejmech.2024.116472 Epidermal growth factor receptor 1
38728867 10.1016/j.ejmech.2024.116472 PC-9 1
38728867 10.1016/j.ejmech.2024.116472 HCC827 1
37453330 10.1016/j.ejmech.2023.115626 RAF proto-oncogene serine/threonine-protein kinase 1
37453330 10.1016/j.ejmech.2023.115626 Epidermal growth factor receptor 1
37453330 10.1016/j.ejmech.2023.115626 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine