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Compound Detail

CHEMBL4068896

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

Basic Information

ChEMBL ID CHEMBL4068896
Phase Preclinical
Structure Type MOL
InChI Key TXEBNKKOLVBTFK-UHFFFAOYSA-N
24
Targets
77
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

509.4
MW (Da)
6.80
ALogP
6
HBA
2
HBD
85.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H22Cl2N4O3
MW 509.39
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.61

Activity Summary

IC50 71 meas. best 8.94
EC50 5 meas. best 7.57
Ki 1 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.94 7.967 1.2 23
BaF3
CHEMBL614524
 IC50 8.72 8.505 1.9 2
Fibroblast growth factor receptor 4
CHEMBL3973
 Ki 7.87 7.87 13.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 EC50 7.57 7.57 27.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.54 6.9867 29.0 3
MDA-MB-435
CHEMBL614697
 IC50 7.41 7.41 39.0 1
Hep 3B2
CHEMBL4296437
 IC50 7.24 6.795 58.0 4
Hep 3B2
CHEMBL4296437
 EC50 7.21 7.21 62.0 1
Huh-7
CHEMBL614039
 IC50 7.08 6.318 84.0 5
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.82 6.636 150.0 5
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.62 6.0914 239.9 7
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.61 6.262 246.9 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 6.03 5.385 936.0 2
NCI-H1299
CHEMBL612255
 IC50 5.99 5.99 1030.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.96 5.96 1100.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.77 5.77 1700.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 EC50 5.65 5.65 2236.0 1
MCF7
CHEMBL387
 IC50 5.63 5.63 2340.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.52 5.52 3000.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 EC50 5.48 5.48 3304.0 1
MDA-MB-231
CHEMBL400
 IC50 5.42 5.42 3760.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 EC50 5.37 5.37 4263.0 1
HepG2
CHEMBL395
 IC50 5.26 5.26 5458.0 1
SMMC-7721
CHEMBL613831
 IC50 5.18 5.18 6617.0 1
HCT-116
CHEMBL394
 IC50 5.05 5.05 8890.0 1
SW480
CHEMBL612544
 IC50 4.9 4.9 12720.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.9 4.9 12500.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.8 4.8 15900.0 1
RKO
CHEMBL614879
 IC50 4.71 4.71 19670.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.kg-1 Homo sapiens
CL 97.0 mL.min-1.kg-1 Mus musculus
CL 74.1 mL.min-1.g-1 Homo sapiens
T1/2 0.7783 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 1.16 nM 8.94 Inhibition of N-terminal 6x-His tagged FGFR4 catalytic domain (445-753 residues)... 33030342
Fibroblast growth factor receptor 4 IC50 = 1.78 nM 8.75 Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20... 33218898
BaF3 IC50 = 1.9 nM 8.72 Antiproliferative activity against mouse BaF3 cells expressing FGFR4 incubated f... 38432058
Fibroblast growth factor receptor 4 IC50 = 2.0 nM 8.7 Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 r... 38604131
Fibroblast growth factor receptor 4 IC50 = 3.0 nM 8.52 Inhibition of N-terminal GST-fused human FGFR4 cytoplasmic domain (460 to 802(en... 30403487
Fibroblast growth factor receptor 4 IC50 = 3.0 nM 8.52 Inhibition of FGFR4 (unknown origin) 34488024
Fibroblast growth factor receptor 4 IC50 = 3.0 nM 8.52 Inhibition of N-terminal GST-fused human FGFR4 (460 to 802 residues) expressed i... 34962782
Fibroblast growth factor receptor 4 IC50 = 3.0 nM 8.52 Inhibition of C-terminal Histidine-tagged human FGFR4 (570 to 578 residues) expr... 37976704
Fibroblast growth factor receptor 4 IC50 = 4.4 nM 8.36 Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins f... 38432058
BaF3 IC50 = 5.12 nM 8.29 Antiproliferative activity against mouse BaF3 transfected with FGFR4 assessed as... 37556948
Fibroblast growth factor receptor 4 IC50 = 5.28 nM 8.28 Inhibition of FGFR4 (unknown origin) kinase activity 37556948
Fibroblast growth factor receptor 4 IC50 = 6.0 nM 8.22 Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residu... 28523108
Fibroblast growth factor receptor 4 IC50 = 6.3 nM 8.2 Inhibition of FGFR4 (unknown origin) 33618175
Fibroblast growth factor receptor 4 IC50 = 7.1 nM 8.15 Inhibition of human FGFR4 C477A mutant using preincubated for 30 mins followed b... 38432058
Fibroblast growth factor receptor 4 IC50 = 9.4 nM 8.03 Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442... 30108871
Fibroblast growth factor receptor 4 IC50 = 11.0 nM 7.96 Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to... 30108871
Fibroblast growth factor receptor 4 Ki = 13.5 nM 7.87 Binding affinity to N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to... 38604131
Fibroblast growth factor receptor 4 IC50 = 14.0 nM 7.85 Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 4 IC50 = 14.0 nM 7.85 Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 t... 34488024
Fibroblast growth factor receptor 4 IC50 = 14.0 nM 7.85 Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKK... 29541363

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
33030342 10.1021/acs.jmedchem.0c00044 Fibroblast growth factor receptor 4 57
34488024 10.1016/j.ejmech.2021.113794 Fibroblast growth factor receptor 4 26
33030342 10.1021/acs.jmedchem.0c00044 Huh-7 14
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 HEK-293T 8
38604131 10.1021/acs.jmedchem.3c02483 Fibroblast growth factor receptor 4 7
35549181 10.1021/acs.jmedchem.2c00255 Fibroblast growth factor receptor 4 5
38432058 10.1016/j.ejmech.2024.116281 Unchecked 4
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 4 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
34488024 10.1016/j.ejmech.2021.113794 Unchecked 3
38706130 10.1021/acs.jmedchem.4c00758 Fibroblast growth factor receptor 4 3
38432058 10.1016/j.ejmech.2024.116281 Fibroblast growth factor receptor 4 3
33218898 10.1016/j.bmc.2020.115862 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33218898 10.1016/j.bmc.2020.115862 Fibroblast growth factor receptor 4 2

Data from ChEMBL 36 via Core Engine