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Compound Detail

CHEMBL5189383

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189383
Phase Preclinical
Structure Type MOL
InChI Key YYMGAHUGGLEVAR-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.18
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O2
MW 446.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.7 9.7 0.2 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.7 9.7 0.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.22 8.0233 0.6 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.2 nM 9.7 Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as subs... 36356320
Fibroblast growth factor receptor 2 IC50 = 0.2 nM 9.7 Inhibition of N-terminal GST tagged recombinant human FGFR2 (400 to 821 residues... 36356320
Fibroblast growth factor receptor 3 IC50 = 0.6 nM 9.22 Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 resi... 36356320
Fibroblast growth factor receptor 4 IC50 = 1.9 nM 8.72 Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPE... 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 3 IC50 = 68.0 nM 7.17 Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-... 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 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