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Compound Detail

CHEMBL5200643

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CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200643
Phase Preclinical
Structure Type MOL
InChI Key ZZWQREKFRLSPQU-KRWDZBQOSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.32
ALogP
8
HBA
1
HBD
95.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O3
MW 418.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.43

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 9.175 0.5 2
Fibroblast growth factor receptor 3
CHEMBL4066
 IC50 7.82 7.82 15.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.6 7.6 25.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.52 7.52 30.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.18 7.18 66.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.09 7.09 82.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.93 6.93 118.0 1

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 recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-... 36356320
Fibroblast growth factor receptor 3 IC50 = 0.9 nM 9.05 Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 resi... 36356320
Fibroblast growth factor receptor 3 IC50 = 15.0 nM 7.82 Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate read... 36356320
Receptor-type tyrosine-protein kinase FLT3 IC50 = 25.0 nM 7.6 Inhibition of wild type partial length human FLT3 (V592 to Y969 residues) expres... 36356320
Fibroblast growth factor receptor 1 IC50 = 30.0 nM 7.52 Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as subs... 36356320
Platelet-derived growth factor receptor beta IC50 = 66.0 nM 7.18 Inhibition of wild type partial length human PDGFRbeta (V582 to Y1009 residues) ... 36356320
Mast/stem cell growth factor receptor Kit IC50 = 82.0 nM 7.09 Inhibition of wild type partial length human KIT (I571 to D952 residues) express... 36356320
High affinity nerve growth factor receptor IC50 = 118.0 nM 6.93 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 Fibroblast growth factor receptor 3 3
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

Data from ChEMBL 36 via Core Engine