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Compound Detail

CHEMBL5632719

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O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632719
Phase Preclinical
Structure Type MOL
InChI Key PAQLCNBPWYBOJT-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.51
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F2N4O2
MW 392.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.50

Activity Summary

IC50 16 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 9.11 9.11 0.8 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.0 7.0 98.8 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.85 6.85 142.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.75 6.75 176.2 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.72 6.72 192.0 1
MCF7
CHEMBL387
 IC50 5.67 5.67 2120.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.57 5.57 2690.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 5.49 5.49 3210.0 1
LoVo
CHEMBL614721
 IC50 5.3 5.3 4990.0 1
HeLa
CHEMBL399
 IC50 5.25 5.25 5560.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8370.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.05 5.05 8870.0 1
A-431
CHEMBL614069
 IC50 4.77 4.77 16900.0 1
PANC-1
CHEMBL614139
 IC50 4.6 4.6 24900.0 1
SMMC-7721
CHEMBL613831
 IC50 4.23 4.23 58700.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.01 4.01 98500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 0.77 nM 9.11 Inhibition of human VEGFR-2 37453330
Epidermal growth factor receptor IC50 = 98.8 nM 7.0 Inhibition of EGFR (unknown origin) using TK as substrate incubated for 30 mins ... 37453330
Mast/stem cell growth factor receptor Kit IC50 = 142.0 nM 6.85 Inhibition of human c-Kit using MEK1 as substrate incubated for 40 mins by gamma... 37453330
Fibroblast growth factor receptor 1 IC50 = 176.2 nM 6.75 Inhibition of FGFR1 (unknown origin) in presence of ATP 37453330
Vascular endothelial growth factor receptor 1 IC50 = 192.0 nM 6.72 Inhibition of human VEGFR-1 37453330
MCF7 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37453330
EA.hy 926 IC50 = 2690.0 nM 5.57 Antiproliferative activity against human EA.hy 926 cells assessed as reduction i... 37453330
Ephrin type-B receptor 4 IC50 = 3210.0 nM 5.49 Inhibition of human EPHB4 by discoverX kinome scan assay 37453330
LoVo IC50 = 4990.0 nM 5.3 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 37453330
HeLa IC50 = 5560.0 nM 5.25 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 37453330
A549 IC50 = 8370.0 nM 5.08 Antiproliferative activity against human A549 cells assessed as reduction in cel... 37453330
Angiopoietin-1 receptor IC50 = 8870.0 nM 5.05 Inhibition of TIE-2 (unknown origin) 37453330
A-431 IC50 = 16900.0 nM 4.77 Antiproliferative activity against human A-431 cells assessed as reduction in ce... 37453330
PANC-1 IC50 = 24900.0 nM 4.6 Antiproliferative activity against human PANC-1 cells assessed as reduction in c... 37453330
SMMC-7721 IC50 = 58700.0 nM 4.23 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 37453330
Platelet-derived growth factor receptor beta IC50 = 98500.0 nM 4.01 Inhibition of human recombinant PDGFRbeta using poly (Glu, Tyr)4:1 as substrate ... 37453330

Literature References

PubMed DOI Target Context # Activities
37453330 10.1016/j.ejmech.2023.115626 Serine/threonine-protein kinase B-raf 1
37453330 10.1016/j.ejmech.2023.115626 HeLa 1
37453330 10.1016/j.ejmech.2023.115626 LoVo 1
37453330 10.1016/j.ejmech.2023.115626 A549 1
37453330 10.1016/j.ejmech.2023.115626 A-431 1
37453330 10.1016/j.ejmech.2023.115626 PANC-1 1
37453330 10.1016/j.ejmech.2023.115626 MCF7 1
37453330 10.1016/j.ejmech.2023.115626 SMMC-7721 1
37453330 10.1016/j.ejmech.2023.115626 EA.hy 926 1
37453330 10.1016/j.ejmech.2023.115626 Angiopoietin-1 receptor 1
37453330 10.1016/j.ejmech.2023.115626 Fibroblast growth factor receptor 4 1
37453330 10.1016/j.ejmech.2023.115626 Fibroblast growth factor receptor 1 1
37453330 10.1016/j.ejmech.2023.115626 Mast/stem cell growth factor receptor Kit 1
37453330 10.1016/j.ejmech.2023.115626 Platelet-derived growth factor receptor beta 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 1 1
37453330 10.1016/j.ejmech.2023.115626 Ephrin type-B receptor 4 1
37453330 10.1016/j.ejmech.2023.115626 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine