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Compound Detail

CHEMBL5198859

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C=CC(=O)Nc1cccc(Cl)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198859
Phase Preclinical
Structure Type MOL
InChI Key KIBMUWUZKRLPOM-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
7.14
ALogP
6
HBA
2
HBD
85.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19Cl3N4O3
MW 529.81
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 15 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.66 8.29 2.2 2
BaF3
CHEMBL614524
 IC50 8.62 8.62 2.4 1
Huh-7
CHEMBL614039
 IC50 7.32 7.32 48.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.21 7.21 62.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 6.71 6.47 194.0 4
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.62 6.62 238.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.61 6.435 247.0 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.14 6.14 726.0 1
NCI-H1299
CHEMBL612255
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 2.2 nM 8.66 Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues)... 35271262
BaF3 IC50 = 2.4 nM 8.62 Antiproliferative activity against mouse BAF3 cells expressing wild-type FGFR4 a... 35271262
Fibroblast growth factor receptor 4 IC50 = 12.0 nM 7.92 Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues)... 35271262
Huh-7 IC50 = 48.0 nM 7.32 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 35271262
MDA-MB-453 IC50 = 62.0 nM 7.21 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 35271262
Hep 3B2 IC50 = 160.0 nM 6.8 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 35271262
Unchecked IC50 = 194.0 nM 6.71 Antiproliferative activity against human JHH7 cells assessed as inhibition of ce... 35271262
Fibroblast growth factor receptor 2 IC50 = 238.0 nM 6.62 Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated ... 35271262
Fibroblast growth factor receptor 1 IC50 = 247.0 nM 6.61 Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated ... 35271262
Unchecked IC50 = 407.0 nM 6.39 Inhibition of FGFR4 V550L mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
Unchecked IC50 = 404.0 nM 6.39 Inhibition of FGFR4 V550M mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
Unchecked IC50 = 404.0 nM 6.39 Inhibition of FGFR4 C552S mutant (unknown orgin) using poly(Glu, Tyr) 4:1 peptid... 35271262
Fibroblast growth factor receptor 1 IC50 = 550.0 nM 6.26 FGFR-1 wild type assay: In each well of a 384-well plate, 0.1 ng/ul of wild type... -
Fibroblast growth factor receptor 3 IC50 = 726.0 nM 6.14 Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated ... 35271262
NCI-H1299 IC50 = 1070.0 nM 5.97 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 35271262

Literature References

PubMed DOI Target Context # Activities
35271262 10.1021/acs.jmedchem.2c00096 Unchecked 5
35271262 10.1021/acs.jmedchem.2c00096 BaF3 4
35271262 10.1021/acs.jmedchem.2c00096 Fibroblast growth factor receptor 4 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 Huh-7 1

Data from ChEMBL 36 via Core Engine