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Compound Detail

CHEMBL4165429

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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165429
Phase Preclinical
Structure Type MOL
InChI Key HMZRSZQIXPNKJY-DQSJHHFOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
4.27
ALogP
6
HBA
3
HBD
106.8
PSA (Ų)
0.26
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 C31H29N5O4
MW 535.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.91

Activity Summary

IC50 8 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 8.36 8.36 4.4 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 7.74 7.74 18.2 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.66 7.66 22.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.16 7.16 69.1 1
HT-29
CHEMBL384
 IC50 5.93 5.93 1170.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.82 5.82 1507.0 1
MCF7
CHEMBL387
 IC50 5.81 5.81 1560.0 1
A549
CHEMBL392
 IC50 5.52 5.52 2990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor alpha IC50 = 4.4 nM 8.36 Inhibition of N-terminal GST tagged human PDGFRalpha (550 to 1089 end residues) ... 28826084
Vascular endothelial growth factor receptor 3 IC50 = 18.2 nM 7.74 Inhibition of N-terminal GST tagged human VEGFR3 (798 to 1298 end residues) cyto... 28826084
Platelet-derived growth factor receptor beta IC50 = 22.0 nM 7.66 Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) c... 28826084
Vascular endothelial growth factor receptor 2 IC50 = 69.1 nM 7.16 Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 ... 28826084
HT-29 IC50 = 1170.0 nM 5.93 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 28826084
Fibroblast growth factor receptor 1 IC50 = 1507.0 nM 5.82 Inhibition of N-terminal GST tagged human FGFR1 (398 to 822 end residues) cytopl... 28826084
MCF7 IC50 = 1560.0 nM 5.81 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28826084
A549 IC50 = 2990.0 nM 5.52 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28826084

Literature References

PubMed DOI Target Context # Activities
28826084 10.1016/j.ejmech.2017.08.031 MCF7 7
28826084 10.1016/j.ejmech.2017.08.031 HT-29 7
28826084 10.1016/j.ejmech.2017.08.031 HUVEC 7
28826084 10.1016/j.ejmech.2017.08.031 Vascular endothelial growth factor receptor 2 1
28826084 10.1016/j.ejmech.2017.08.031 Platelet-derived growth factor receptor beta 1
28826084 10.1016/j.ejmech.2017.08.031 A549 1
28826084 10.1016/j.ejmech.2017.08.031 HEK-293T 1
28826084 10.1016/j.ejmech.2017.08.031 Platelet-derived growth factor receptor alpha 1
28826084 10.1016/j.ejmech.2017.08.031 Vascular endothelial growth factor receptor 3 1
28826084 10.1016/j.ejmech.2017.08.031 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine