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Compound Detail

CHEMBL5570514

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CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1

Basic Information

ChEMBL ID CHEMBL5570514
Phase Preclinical
Structure Type MOL
InChI Key YZRLWPBYTMKRQR-LJAQVGFWSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
4.87
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30F3N5O
MW 545.61
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.25

Activity Summary

IC50 11 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.42 8.42 3.8 1
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.4 8.4 4.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
IC50 8.26 8.26 5.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 8.12 8.12 7.5 1
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.05 8.05 8.9 1
Discoidin domain-containing receptor 2
CHEMBL5122
IC50 7.91 7.91 12.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.79 7.79 16.1 1
Tyrosine-protein kinase ABL1
CHEMBL1862
IC50 7.68 7.68 20.9 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
IC50 7.61 7.61 24.3 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
IC50 7.03 7.03 94.1 1
Epidermal growth factor receptor
CHEMBL203
IC50 6.43 6.43 368.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 3.8 nM 8.42 Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Fibroblast growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Platelet-derived growth factor receptor alpha IC50 = 5.5 nM 8.26 Inhibition of PDGFRalpha (unknown origin) using FAM-P22 peptide as substrate pre... 38294952
Vascular endothelial growth factor receptor 2 IC50 = 7.5 nM 8.12 Inhibition of KDR (unknown origin) using FAM-P22 peptide as substrate preincubat... 38294952
Fibroblast growth factor receptor 3 IC50 = 8.9 nM 8.05 Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Discoidin domain-containing receptor 2 IC50 = 12.4 nM 7.91 Inhibition of DDR2 (unknown origin) using FAM-P22 peptide as substrate preincuba... 38294952
Fibroblast growth factor receptor 4 IC50 = 16.1 nM 7.79 Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Tyrosine-protein kinase ABL1 IC50 = 20.9 nM 7.68 Inhibition of ABL (unknown origin) using FAM-P22 peptide as substrate preincubat... 38294952
Vascular endothelial growth factor receptor 1 IC50 = 24.3 nM 7.61 Inhibition of VEGFR1 (unknown origin) using FAM-P22 peptide as substrate preincu... 38294952
Proto-oncogene tyrosine-protein kinase Src IC50 = 94.1 nM 7.03 Inhibition of SRC (unknown origin) using FAM-P22 peptide as substrate preincubat... 38294952
Epidermal growth factor receptor IC50 = 368.1 nM 6.43 Inhibition of EGFR (unknown origin) using FAM-P22 peptide as substrate preincuba... 38294952

Literature References

PubMed DOI Target Context # Activities
38294952 10.1021/acs.jmedchem.3c02040 Unchecked 4
38294952 10.1021/acs.jmedchem.3c02040 Fibroblast growth factor receptor 4 1
38294952 10.1021/acs.jmedchem.3c02040 Vascular endothelial growth factor receptor 2 1
38294952 10.1021/acs.jmedchem.3c02040 Vascular endothelial growth factor receptor 1 1
38294952 10.1021/acs.jmedchem.3c02040 Tyrosine-protein kinase ABL1 1
38294952 10.1021/acs.jmedchem.3c02040 Discoidin domain-containing receptor 2 1
38294952 10.1021/acs.jmedchem.3c02040 Proto-oncogene tyrosine-protein kinase Src 1
38294952 10.1021/acs.jmedchem.3c02040 Platelet-derived growth factor receptor alpha 1
38294952 10.1021/acs.jmedchem.3c02040 Epidermal growth factor receptor 1
38294952 10.1021/acs.jmedchem.3c02040 NCI-H716 1
38294952 10.1021/acs.jmedchem.3c02040 Fibroblast growth factor receptor 3 1
38294952 10.1021/acs.jmedchem.3c02040 Fibroblast growth factor receptor 2 1
38294952 10.1021/acs.jmedchem.3c02040 Fibroblast growth factor receptor 1 1
38294952 10.1021/acs.jmedchem.3c02040 MDA-MB-453 1
38294952 10.1021/acs.jmedchem.3c02040 KMS-11 1
38294952 10.1021/acs.jmedchem.3c02040 KG-1a 1
38294952 10.1021/acs.jmedchem.3c02040 MFE-296 1
38294952 10.1021/acs.jmedchem.3c02040 KATO III stomach cancer cell line 1

Data from ChEMBL 36 via Core Engine