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Compound Detail

CHEMBL3971213

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N#Cc1ccc(NC(=O)N2CCCc3ccc(C=O)nc32)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971213
Phase Preclinical
Structure Type MOL
InChI Key DNJLKERWZGKXBF-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
2.15
ALogP
5
HBA
1
HBD
99.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N5O2
MW 307.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.66

Activity Summary

IC50 6 meas. best 7.8
Kd 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 Kd 8.3 7.99 5.0 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.8 7.5925 15.8 4
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 6.97 6.87 108.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 378.61 ng.hr.mL-1 Rattus norvegicus
AUC 16.59 ng.hr.mL-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 Kd = 5.0 nM 8.3 Displacement of PRO-128 from recombinant human N-terminal GST/His6-tagged FGFR4 ... 29541363
Fibroblast growth factor receptor 4 IC50 = 15.8 nM 7.8 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 16.0 nM 7.8 Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKK... 29541363
Fibroblast growth factor receptor 4 IC50 = 16.0 nM 7.8 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 Kd = 21.0 nM 7.68 Displacement of reporter probe from human recombinant FGFR4 (391 to 802) express... 32930584
Fibroblast growth factor receptor 4 IC50 = 108.0 nM 6.97 Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin)... 29541363
Fibroblast growth factor receptor 4 IC50 = 108.0 nM 6.97 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Fibroblast growth factor receptor 4 IC50 = 171.0 nM 6.77 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584

Literature References

PubMed DOI Target Context # Activities
32930584 10.1021/acs.jmedchem.0c01019 ADMET 39
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 11
29541363 10.1021/acsmedchemlett.7b00485 Fibroblast growth factor receptor 4 6
32930584 10.1021/acs.jmedchem.0c01019 No relevant target 1
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 1

Data from ChEMBL 36 via Core Engine