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Compound Detail

CHEMBL4534119

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534119
Phase Preclinical
Structure Type MOL
InChI Key ZEOWTGPWHLSLOG-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
7.01
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22F3N5O
MW 501.51
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.56

Activity Summary

IC50 9 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.49 8.49 3.2 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.51 7.51 31.1 1
NCI-H716
CHEMBL2366106
 IC50 7.5 7.5 31.8 1
NCI-H2286
CHEMBL4483261
 IC50 7.03 7.03 93.0 2
SNU-16
CHEMBL613529
 IC50 7.03 7.03 93.4 1
KG-1
CHEMBL612264
 IC50 6.96 6.96 108.4 2
Unchecked
CHEMBL612545
 IC50 6.51 6.51 306.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7636.0 ng.hr.mL-1 Mus musculus
AUC 7680.0 ng.hr.mL-1 Mus musculus
Cmax 2243.23 nM Mus musculus
MRT 5.71 hr Mus musculus
T1/2 3.05 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Discoidin domain-containing receptor 2 IC50 = 3.2 nM 8.49 Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60... 30572178
Fibroblast growth factor receptor 1 IC50 = 31.1 nM 7.51 Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA 30572178
NCI-H716 IC50 = 31.8 nM 7.5 Antiproliferative activity against FGFR2 amplified human NCI-H716 cells after 72... 30572178
NCI-H2286 IC50 = 93.0 nM 7.03 Antiproliferative activity against human NCI-H2286 cells after 72 hrs by CCK8 as... 30572178
SNU-16 IC50 = 93.4 nM 7.03 Antiproliferative activity against FGFR2 amplified human SNU16 cells after 72 hr... 30572178
NCI-H2286 IC50 = 93.0 nM 7.03 Antiproliferative activity against human NCI-H2286 cells harboring DDR2 mutation... 30572178
KG-1 IC50 = 108.4 nM 6.96 Antiproliferative activity against human KG1 cells after 72 hrs by CCK8 assay 30572178
KG-1 IC50 = 108.4 nM 6.96 Antiproliferative activity against FGFR1 fused human KG1 cells after 72 hrs by C... 30572178
Unchecked IC50 = 306.6 nM 6.51 Antiproliferative activity against human UM-UC-14 cells harboring FGFR3 mutation... 30572178

Literature References

PubMed DOI Target Context # Activities
30572178 10.1016/j.ejmech.2018.12.015 ADMET 10
30572178 10.1016/j.ejmech.2018.12.015 Fibroblast growth factor receptor 2 5
30572178 10.1016/j.ejmech.2018.12.015 Cytochrome P450 3A4 4
30572178 10.1016/j.ejmech.2018.12.015 Discoidin domain-containing receptor 2 4
30572178 10.1016/j.ejmech.2018.12.015 Ephrin type-B receptor 2 3
30572178 10.1016/j.ejmech.2018.12.015 Ephrin type-A receptor 2 3
30572178 10.1016/j.ejmech.2018.12.015 Receptor tyrosine-protein kinase erbB-2 3
30572178 10.1016/j.ejmech.2018.12.015 Epidermal growth factor receptor 3
30572178 10.1016/j.ejmech.2018.12.015 Cyclin-dependent kinase 6 3
30572178 10.1016/j.ejmech.2018.12.015 Cyclin-dependent kinase 4 3
30572178 10.1016/j.ejmech.2018.12.015 Cyclin-dependent kinase 1 3
30572178 10.1016/j.ejmech.2018.12.015 Macrophage colony-stimulating factor 1 receptor 3
30572178 10.1016/j.ejmech.2018.12.015 Proto-oncogene tyrosine-protein kinase Src 3
30572178 10.1016/j.ejmech.2018.12.015 Hepatocyte growth factor receptor 3
30572178 10.1016/j.ejmech.2018.12.015 Tyrosine-protein kinase BTK 3
30572178 10.1016/j.ejmech.2018.12.015 Tyrosine-protein kinase receptor UFO 3
30572178 10.1016/j.ejmech.2018.12.015 ALK tyrosine kinase receptor 3
30572178 10.1016/j.ejmech.2018.12.015 Tyrosine-protein kinase ABL1 3
30572178 10.1016/j.ejmech.2018.12.015 Mitogen-activated protein kinase 3 3
30572178 10.1016/j.ejmech.2018.12.015 NCI-H2286 3

Data from ChEMBL 36 via Core Engine