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Compound Detail

CHEMBL5194425

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C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194425
Phase Preclinical
Structure Type MOL
InChI Key NSQXUXMIWSHGRV-LJQANCHMSA-N
8
Targets
19
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

654.6
MW (Da)
6.71
ALogP
8
HBA
3
HBD
107.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34Cl2FN7O3
MW 654.57
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.29

Activity Summary

IC50 19 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 9.6 8.86 0.2 5
Unchecked
CHEMBL612545
 IC50 9.6 8.0983 0.2 6
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 8.46 8.46 3.5 1
BaF3
CHEMBL614524
 IC50 8.46 8.2933 3.5 3
Hep 3B2
CHEMBL4296437
 IC50 7.54 7.54 29.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.47 7.47 34.0 1
Huh-7
CHEMBL614039
 IC50 7.14 7.14 72.0 1
NCI-H1299
CHEMBL612255
 IC50 5.53 5.53 2970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 0.25 nM 9.6 Inhibition of FGFR4 V550L mutant (unknown origin) 36395392
Unchecked IC50 = 0.25 nM 9.6 Inhibition of FGFR4 V550L mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
Fibroblast growth factor receptor 4 IC50 = 0.5 nM 9.3 Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues)... 35271262
Fibroblast growth factor receptor 4 IC50 = 0.5 nM 9.3 Inhibition of wild type FGFR4 (unknown origin) 36395392
Unchecked IC50 = 1.6 nM 8.8 Inhibition of FGFR4 V550M mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
Unchecked IC50 = 1.6 nM 8.8 Inhibition of FGFR4 V550M mutant (unknown origin) 36395392
BaF3 IC50 = 3.5 nM 8.46 Antiproliferative activity against mouse BAF3 cells expressing wild-type FGFR4 a... 35271262
Fibroblast growth factor receptor 4 IC50 = 3.5 nM 8.46 Inhibition of FGFR4 in mouse BaF3 cells 36395392
Fibroblast growth factor receptor 4 IC50 = 4.7 nM 8.33 Inhibition of FGFR4 V550L mutant in mouse BaF3 cells 36395392
BaF3 IC50 = 4.7 nM 8.33 Antiproliferative activity against mouse BAF3 cells expressing FGFR4 V550L mutan... 35271262
BaF3 IC50 = 8.1 nM 8.09 Antiproliferative activity against mouse BAF3 cells expressing FGFR4 V550M mutan... 35271262
Unchecked IC50 = 8.1 nM 8.09 Inhibition of FGFR4 V550M mutant in mouse BaF3 cells 36395392
Fibroblast growth factor receptor 4 IC50 = 17.0 nM 7.77 Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues)... 35271262
Hep 3B2 IC50 = 29.0 nM 7.54 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 35271262
MDA-MB-453 IC50 = 34.0 nM 7.47 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 35271262
Unchecked IC50 = 54.0 nM 7.27 Antiproliferative activity against human JHH7 cells assessed as inhibition of ce... 35271262
Huh-7 IC50 = 72.0 nM 7.14 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 35271262
Unchecked IC50 = 931.0 nM 6.03 Inhibition of FGFR4 C552S mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
NCI-H1299 IC50 = 2970.0 nM 5.53 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 35271262

Literature References

PubMed DOI Target Context # Activities
35271262 10.1021/acs.jmedchem.2c00096 Fibroblast growth factor receptor 4 5
35271262 10.1021/acs.jmedchem.2c00096 Unchecked 5
35271262 10.1021/acs.jmedchem.2c00096 BaF3 4
35271262 10.1021/acs.jmedchem.2c00096 Huh-7 4
36395392 10.1021/acs.jmedchem.2c01361 Fibroblast growth factor receptor 4 4
36395392 10.1021/acs.jmedchem.2c01361 Unchecked 2
35271262 10.1021/acs.jmedchem.2c00096 Fibroblast growth factor receptor 1 1
35271262 10.1021/acs.jmedchem.2c00096 Fibroblast growth factor receptor 2 1
35271262 10.1021/acs.jmedchem.2c00096 Fibroblast growth factor receptor 3 1
35271262 10.1021/acs.jmedchem.2c00096 MDA-MB-453 1
35271262 10.1021/acs.jmedchem.2c00096 Hep 3B2 1
35271262 10.1021/acs.jmedchem.2c00096 NCI-H1299 1
35271262 10.1021/acs.jmedchem.2c00096 ADMET 1

Data from ChEMBL 36 via Core Engine