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Compound Detail

CHEMBL445799

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COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445799
Phase Preclinical
Structure Type MOL
InChI Key UYMSIPINLJNNOU-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

556.6
MW (Da)
5.46
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29FN4O5
MW 556.59
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 8.57
Ki 5 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.57 7.924 2.7 5
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.57 8.57 2.7 2
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 8.05 8.05 9.0 2
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 6.05 6.05 887.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.04 6.04 921.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 5.94 5.94 1160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor Ki = 2.7 nM 8.57 Inhibition of c-Met phosphorylation by HTRF assay 18553959
Hepatocyte growth factor receptor Ki = 2.7 nM 8.57 Inhibition of c-Met by HTRF assay 22320327
Hepatocyte growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of MET (unknown origin) 23468529
Macrophage-stimulating protein receptor IC50 = 9.0 nM 8.05 Inhibition of RON (unknown origin) 37736180
Hepatocyte growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of c-Met (unknown origin) 37736180
Macrophage-stimulating protein receptor IC50 = 9.0 nM 8.05 Inhibition of RON (unknown origin) 23468529
Hepatocyte growth factor receptor IC50 = 50.0 nM 7.3 Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells 18553959
Hepatocyte growth factor receptor IC50 = 50.5 nM 7.3 Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10... 22320327
Insulin-like growth factor 1 receptor Ki = 887.0 nM 6.05 Inhibition of IGF1R by HTRF assay 22320327
Vascular endothelial growth factor receptor 2 IC50 = 921.0 nM 6.04 Inhibition VEGFR2-mediated survival of HUVEC 18553959
Vascular endothelial growth factor receptor 2 Ki = 1160.0 nM 5.94 Inhibition of VEGFR2 by HTRF assay 18553959
Vascular endothelial growth factor receptor 2 Ki = 1160.0 nM 5.94 Inhibition of VEGFR2 by HTRF assay 22320327

Literature References

PubMed DOI Target Context # Activities
18553959 10.1021/jm800401t Hepatocyte growth factor receptor 2
18553959 10.1021/jm800401t Vascular endothelial growth factor receptor 2 2
22320327 10.1021/jm201331s Hepatocyte growth factor receptor 2
22320327 10.1021/jm201331s Unchecked 2
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
22320327 10.1021/jm201331s Insulin-like growth factor 1 receptor 1
22320327 10.1021/jm201331s Vascular endothelial growth factor receptor 2 1
37736180 10.1021/acsmedchemlett.3c00206 Macrophage-stimulating protein receptor 1
37736180 10.1021/acsmedchemlett.3c00206 Hepatocyte growth factor receptor 1
23468529 10.1158/1535-7163.mct-12-1079 Hepatocyte growth factor receptor 1
23468529 10.1158/1535-7163.mct-12-1079 Macrophage-stimulating protein receptor 1
23468529 10.1158/1535-7163.mct-12-1079 T47D 1
23468529 10.1158/1535-7163.mct-12-1079 ZR-75-1 1
23468529 10.1158/1535-7163.mct-12-1079 MCF7 1

Data from ChEMBL 36 via Core Engine