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Compound Detail

CHEMBL5314537

RESIGRATINIB
🧪 Phase II
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🧪 Phase II
C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5314537
Name RESIGRATINIB
Phase Phase II
Structure Type MOL
InChI Key YXVDEILMUVTDMK-JKSUJKDBSA-N

Known Names

Resigratinib
7
Targets
20
Activities
1
Assay Types
11
PK Parameters
10
Publications
1
Known Names
1
Indications

Molecular Properties

523.5
MW (Da)
2.36
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib

Extended Properties

Molecular Formula C26H27F2N7O3
MW 523.54
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.58

Indications

Neoplasms

Activity Summary

IC50 20 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.7 8.39 2.0 3
CC-LP-1
CHEMBL6066762
 IC50 8.54 8.3175 2.9 4
SNU-16
CHEMBL613529
 IC50 8.44 8.44 3.6 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.43 7.94 3.7 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.42 8.42 3.8 1
RT-112
CHEMBL614145
 IC50 8.4 7.854 4.0 5
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.36 7.9833 4.4 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3739.0 ng.hr.mL-1 Rattus norvegicus
AUC 2101.0 ng.hr.mL-1 Canis lupus familiaris
CL 16.1 mL.min-1.kg-1 Rattus norvegicus
CL 23.9 mL.min-1.kg-1 Canis lupus familiaris
CL 59.6 mL.min-1.g-1 Homo sapiens
Cmax 2846.01 nM Rattus norvegicus
Cmax 1556.71 nM Canis lupus familiaris
F 24.3 % Rattus norvegicus
F 17.5 % Canis lupus familiaris
T1/2 5.46 hr Rattus norvegicus
T1/2 6.89 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Antiproliferative activity against human ICC13-7 cells assessed as inhibition of... 38267212
CC-LP-1 IC50 = 2.9 nM 8.54 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 N550H mu... 38267212
CC-LP-1 IC50 = 3.5 nM 8.46 Antiproliferative activity against human CC-LP-1 cells assessed as inhibition of... 38267212
SNU-16 IC50 = 3.6 nM 8.44 Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... 38267212
Fibroblast growth factor receptor 2 IC50 = 3.7 nM 8.43 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 1 IC50 = 3.8 nM 8.42 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
RT-112 IC50 = 4.0 nM 8.4 Antiproliferative activity against human RT-112 cells assessed as inhibition of ... 38267212
Unchecked IC50 = 4.3 nM 8.37 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 V565F mu... 38267212
Fibroblast growth factor receptor 3 IC50 = 4.4 nM 8.36 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
CC-LP-1 IC50 = 5.2 nM 8.28 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 V565F mu... 38267212
Unchecked IC50 = 8.0 nM 8.1 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 N550K mu... 38267212
RT-112 IC50 = 8.2 nM 8.09 Antiproliferative activity against human RT-112 cells expressing FGFR3 assessed ... 38267212
Fibroblast growth factor receptor 3 IC50 = 9.3 nM 8.03 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
CC-LP-1 IC50 = 10.2 nM 7.99 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 N550K mu... 38267212
RT-112 IC50 = 16.2 nM 7.79 Antiproliferative activity against human RT-112 cells expressing FGFR3 K650M mut... 38267212
Fibroblast growth factor receptor 2 IC50 = 17.4 nM 7.76 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
RT-112 IC50 = 22.4 nM 7.65 Antiproliferative activity against human RT-112 cells expressing FGFR3 N540K mut... 38267212
Fibroblast growth factor receptor 2 IC50 = 23.3 nM 7.63 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 27.8 nM 7.56 Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
RT-112 IC50 = 45.2 nM 7.34 Antiproliferative activity against human RT-112 cells expressing FGFR3 V555M mut... 38267212

Literature References

PubMed DOI Target Context # Activities
38267212 10.1021/acs.jmedchem.3c01819 ADMET 21
38267212 10.1021/acs.jmedchem.3c01819 RT-112 9
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 3 8
38267212 10.1021/acs.jmedchem.3c01819 Unchecked 8
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 2 5
38267212 10.1021/acs.jmedchem.3c01819 SNU-16 5
38267212 10.1021/acs.jmedchem.3c01819 CC-LP-1 4
38267212 10.1021/acs.jmedchem.3c01819 No relevant target 4
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 1 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 4 3

Data from ChEMBL 36 via Core Engine