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Compound Detail

CHEMBL5194218

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CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194218
Phase Preclinical
Structure Type MOL
InChI Key NGLIKRYKHLMUBP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

580.5
MW (Da)
6.49
ALogP
9
HBA
2
HBD
87.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31Cl2N7O2
MW 580.52
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.12

Activity Summary

IC50 8 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.74 8.48 1.8 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.54 7.6467 2.9 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.43 7.15 3.7 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.3 7.3 50.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 1.83 nM 8.74 Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 2.86 nM 8.54 Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 1 IC50 = 3.68 nM 8.43 Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 2 IC50 = 6.06 nM 8.22 Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 3 IC50 = 8.55 nM 8.07 Inhibition of FGFR3 K650E mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 4 IC50 = 50.3 nM 7.3 Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 463.6 nM 6.33 Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 1 IC50 = 1362.5 nM 5.87 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 5
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 3 4
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 2 3
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 1 2
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 4 1
35436119 10.1021/acs.jmedchem.1c01776 AN3-CA 1
35436119 10.1021/acs.jmedchem.1c01776 KMS-11 1
35436119 10.1021/acs.jmedchem.1c01776 J82 1

Data from ChEMBL 36 via Core Engine