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Compound Detail

CHEMBL5180631

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[2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180631
Phase Preclinical
Structure Type MOL
InChI Key XKKGIGFZDVPVNO-NGGDXUQASA-N
Parent Compound CHEMBL5203027
Active Moiety CHEMBL5203027
5
Targets
8
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.76
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O3
MW 450.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.3 7.985 0.5 4
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.0 9.0 1.0 1
Fibroblast growth factor receptor 3
CHEMBL4066
 IC50 8.26 8.26 5.5 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.68 7.68 21.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.84 6.84 145.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2285.83 ng.hr.mL-1 Rattus norvegicus
CL 8.333 mL.min-1.kg-1 Homo sapiens
Cmax 2303.0 nM Rattus norvegicus
F 82.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.5 nM 9.3 Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 resi... 36356320
Fibroblast growth factor receptor 2 IC50 = 1.0 nM 9.0 Inhibition of N-terminal GST tagged recombinant human FGFR2 (400 to 821 residues... 36356320
Fibroblast growth factor receptor 3 IC50 = 5.5 nM 8.26 Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate read... 36356320
Fibroblast growth factor receptor 3 IC50 = 6.1 nM 8.21 Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-... 36356320
Fibroblast growth factor receptor 3 IC50 = 21.0 nM 7.68 Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-... 36356320
Fibroblast growth factor receptor 1 IC50 = 21.0 nM 7.68 Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as subs... 36356320
Fibroblast growth factor receptor 4 IC50 = 145.0 nM 6.84 Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPE... 36356320
Fibroblast growth factor receptor 3 IC50 = 177.0 nM 6.75 Inhibition of FGFR3 in human whole blood assessed as reduction in phosphorylated... 36356320

Literature References

PubMed DOI Target Context # Activities
36356320 10.1021/acs.jmedchem.2c01366 ADMET 8
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 3 5
36356320 10.1021/acs.jmedchem.2c01366 No relevant target 2
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 1 1
36356320 10.1021/acs.jmedchem.2c01366 Cytochrome P450 3A4 1
36356320 10.1021/acs.jmedchem.2c01366 Unchecked 1
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 2 1
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 4 1

Data from ChEMBL 36 via Core Engine