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Compound Detail

CHEMBL5193966

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COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193966
Phase Preclinical
Structure Type MOL
InChI Key QPGRMRIBWAFOOC-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

584.5
MW (Da)
5.99
ALogP
11
HBA
2
HBD
115.1
PSA (Ų)
0.24
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31Cl2N9O2
MW 584.51
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.12

Activity Summary

IC50 5 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.32 7.985 4.8 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.14 8.14 7.3 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.72 6.72 189.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.58 6.58 262.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 4.8 nM 8.32 Inhibition of FGFR3 K650M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 4 IC50 = 7.3 nM 8.14 Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 22.3 nM 7.65 Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 2 IC50 = 189.1 nM 6.72 Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 1 IC50 = 262.5 nM 6.58 Inhibition of FGFR1 V561M mutant (unknown origin) by radiometric kinase activity... 35436119

Literature References

PubMed DOI Target Context # Activities
35436119 10.1021/acs.jmedchem.1c01776 BaF3 12
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 3 9
35436119 10.1021/acs.jmedchem.1c01776 AN3-CA 9
35436119 10.1021/acs.jmedchem.1c01776 J82 8
35436119 10.1021/acs.jmedchem.1c01776 Unchecked 6
35436119 10.1021/acs.jmedchem.1c01776 KMS-11 5
35436119 10.1021/acs.jmedchem.1c01776 ADMET 4
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 2 4
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 1 3
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 4 2
35436119 10.1021/acs.jmedchem.1c01776 Macrophage colony-stimulating factor 1 receptor 1
35436119 10.1021/acs.jmedchem.1c01776 Epithelial discoidin domain-containing receptor 1 1
35436119 10.1021/acs.jmedchem.1c01776 Cyclin-dependent kinase 17 1
35436119 10.1021/acs.jmedchem.1c01776 Tyrosine-protein kinase Lyn 1
35436119 10.1021/acs.jmedchem.1c01776 Tyrosine-protein kinase Lck 1
35436119 10.1021/acs.jmedchem.1c01776 Vascular endothelial growth factor receptor 2 1
35436119 10.1021/acs.jmedchem.1c01776 Mast/stem cell growth factor receptor Kit 1
35436119 10.1021/acs.jmedchem.1c01776 Discoidin domain-containing receptor 2 1
35436119 10.1021/acs.jmedchem.1c01776 Vascular endothelial growth factor receptor 1 1
35436119 10.1021/acs.jmedchem.1c01776 Vascular endothelial growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine