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Compound Detail

CHEMBL5208443

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CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208443
Phase Preclinical
Structure Type MOL
InChI Key XNMAPUNKOCMYMH-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
1.72
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O3
MW 419.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 7 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.66 8.66 2.2 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.83 6.83 147.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.55 6.55 284.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.43 6.43 370.0 1
Fibroblast growth factor receptor 3
CHEMBL4066
 IC50 6.01 6.01 969.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.87 5.87 1343.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 5.14 5.14 7304.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 2.2 nM 8.66 Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 resi... 36356320
Fibroblast growth factor receptor 1 IC50 = 147.0 nM 6.83 Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as subs... 36356320
Mast/stem cell growth factor receptor Kit IC50 = 284.0 nM 6.55 Inhibition of wild type partial length human KIT (I571 to D952 residues) express... 36356320
Platelet-derived growth factor receptor beta IC50 = 370.0 nM 6.43 Inhibition of wild type partial length human PDGFRbeta (V582 to Y1009 residues) ... 36356320
Fibroblast growth factor receptor 3 IC50 = 969.0 nM 6.01 Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate read... 36356320
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1343.0 nM 5.87 Inhibition of wild type partial length human FLT3 (V592 to Y969 residues) expres... 36356320
High affinity nerve growth factor receptor IC50 = 7304.0 nM 5.14 Inhibition of wild type partial length human TRKA (G475 to G790 residues) expres... 36356320

Literature References

PubMed DOI Target Context # Activities
36356320 10.1021/acs.jmedchem.2c01366 Cytochrome P450 3A4 2
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 3 2
36356320 10.1021/acs.jmedchem.2c01366 Fibroblast growth factor receptor 1 1
36356320 10.1021/acs.jmedchem.2c01366 Receptor-type tyrosine-protein kinase FLT3 1
36356320 10.1021/acs.jmedchem.2c01366 High affinity nerve growth factor receptor 1
36356320 10.1021/acs.jmedchem.2c01366 Mast/stem cell growth factor receptor Kit 1
36356320 10.1021/acs.jmedchem.2c01366 Platelet-derived growth factor receptor beta 1
36356320 10.1021/acs.jmedchem.2c01366 Unchecked 1

Data from ChEMBL 36 via Core Engine