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Compound Detail

CHEMBL1761944

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COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761944
Phase Preclinical
Structure Type MOL
InChI Key WZLMBXUNTQCPJE-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
5.83
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClFN5O3
MW 467.89
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.37 5.37 4300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 5.28 5300.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6200.0 2
MCF7
CHEMBL387
 IC50 5.11 5.11 7700.0 2
PC-3
CHEMBL390
 IC50 5.03 5.03 9400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 4300.0 nM 5.37 Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation a... 21353546
Vascular endothelial growth factor receptor 2 IC50 = 4300.0 nM 5.37 Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP a... 22229669
NON-PROTEIN TARGET IC50 = 5300.0 nM 5.28 Antiproliferative activity against human EAhy926 cells at 10 uM after 72 hrs by ... 21353546
HT-29 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HT-29 cells at 10 uM after 72 hrs by MT... 21353546
HT-29 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HT-29 cells after 72 hrs by MTS assay 22229669
MCF7 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human MCF7 cells at 10 uM after 72 hrs by MTS... 21353546
MCF7 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay 22229669
PC-3 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human PC3 cells at 10 uM after 72 hrs by MTS ... 21353546
PC-3 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human PC3 cells after 72 hrs by MTS assay 22229669

Literature References

PubMed DOI Target Context # Activities
21353546 10.1016/j.bmcl.2011.01.137 Epidermal growth factor receptor 1
21353546 10.1016/j.bmcl.2011.01.137 Vascular endothelial growth factor receptor 2 1
21353546 10.1016/j.bmcl.2011.01.137 PC-3 1
21353546 10.1016/j.bmcl.2011.01.137 HT-29 1
21353546 10.1016/j.bmcl.2011.01.137 MCF7 1
21353546 10.1016/j.bmcl.2011.01.137 NON-PROTEIN TARGET 1
22229669 10.1021/jm2013453 Epidermal growth factor receptor 1
22229669 10.1021/jm2013453 Vascular endothelial growth factor receptor 2 1
22229669 10.1021/jm2013453 PC-3 1
22229669 10.1021/jm2013453 HT-29 1
22229669 10.1021/jm2013453 MCF7 1

Data from ChEMBL 36 via Core Engine