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Compound Detail

CHEMBL4066096

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CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066096
Phase Preclinical
Structure Type MOL
InChI Key DVLXULKETFKWBZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
5.11
ALogP
5
HBA
3
HBD
88.2
PSA (Ų)
0.50
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 C19H15F4N5O2
MW 421.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.83

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.8 7.8 16.0 1
Serine/threonine-protein kinase TNNI3K
CHEMBL5260
 IC50 7.6 7.6 25.0 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.77 6.77 169.0 1
MCF7
CHEMBL387
 IC50 6.02 6.02 950.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.0 6.0 1000.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 5.8 5.8 1600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.37 5.37 4270.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 16.0 nM 7.8 Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EE... 34699203
Serine/threonine-protein kinase TNNI3K IC50 = 25.0 nM 7.6 Inhibition of TNNI3K (unknown origin) 34699203
RAF proto-oncogene serine/threonine-protein kinase IC50 = 169.0 nM 6.77 Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) ex... 27839788
MCF7 IC50 = 950.0 nM 6.02 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27839788
Mitogen-activated protein kinase 14 IC50 = 1000.0 nM 6.0 Inhibition of p38alpha (unknown origin) 34699203
Serine/threonine-protein kinase B-raf IC50 = 1600.0 nM 5.8 Inhibition of B-Raf (unknown origin) 34699203
MDA-MB-231 IC50 = 4270.0 nM 5.37 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 27839788
Mitogen-activated protein kinase 3 IC50 = 4800.0 nM 5.32 Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed... 27839788

Literature References

PubMed DOI Target Context # Activities
34699203 10.1021/acs.jmedchem.1c00700 Unchecked 3
27839788 10.1016/j.ejmech.2016.11.009 RAF proto-oncogene serine/threonine-protein kinase 1
27839788 10.1016/j.ejmech.2016.11.009 Mitogen-activated protein kinase 3 1
27839788 10.1016/j.ejmech.2016.11.009 MCF7 1
27839788 10.1016/j.ejmech.2016.11.009 MDA-MB-231 1
34699203 10.1021/acs.jmedchem.1c00700 Serine/threonine-protein kinase TNNI3K 1
34699203 10.1021/acs.jmedchem.1c00700 Vascular endothelial growth factor receptor 2 1
34699203 10.1021/acs.jmedchem.1c00700 Mitogen-activated protein kinase 14 1
34699203 10.1021/acs.jmedchem.1c00700 Serine/threonine-protein kinase B-raf 1

Data from ChEMBL 36 via Core Engine