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Compound Detail

CHEMBL5274338

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C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274338
Phase Preclinical
Structure Type MOL
InChI Key KEAWMUNHKYSQEN-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.08
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O3
MW 432.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.60

Activity Summary

IC50 12 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-16
CHEMBL613529
 IC50 8.92 8.92 1.2 1
NCI-H716
CHEMBL2366106
 IC50 8.49 8.49 3.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.21 7.51 6.1 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.87 7.07 13.6 3
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.28 6.49 52.6 2
NCI-H1581
CHEMBL1075516
 IC50 7.26 7.26 54.9 1
OPM-2
CHEMBL2366353
 IC50 6.52 6.52 299.5 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.76 4.76 17170.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 70.2 ng.hr.mL-1 Mus musculus
AUC 115.0 ng.hr.mL-1 Mus musculus
AUC 75.4 ng.hr.mL-1 Mus musculus
AUC 116.0 ng.hr.mL-1 Mus musculus
CL 3250.0 mL.min-1.kg-1 Mus musculus
Cmax 402.33 nM Mus musculus
F 20.4 % Mus musculus
MRT 1.16 hr Mus musculus
MRT 0.252 hr Mus musculus
T1/2 0.932 hr Mus musculus
T1/2 0.625 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-16 IC50 = 1.2 nM 8.92 Antiproliferative activity against human SNU-16 cells assessed as reduction in c... 36802596
NCI-H716 IC50 = 3.2 nM 8.49 Antiproliferative activity against human NCI-H716 cells expressing FGFR2 assesse... 36802596
Fibroblast growth factor receptor 4 IC50 = 6.1 nM 8.21 Inhibition of FGFR4 (unknown origin) 36802596
Fibroblast growth factor receptor 2 IC50 = 13.6 nM 7.87 Inhibition of FGFR2 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incub... 36802596
Fibroblast growth factor receptor 2 IC50 = 16.0 nM 7.8 Inhibition of human recombinant FGFR2 N549H mutant (456 to 770 residues) using G... 36802596
Fibroblast growth factor receptor 3 IC50 = 52.6 nM 7.28 Inhibition of FGFR3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incub... 36802596
NCI-H1581 IC50 = 54.9 nM 7.26 Antiproliferative activity against human NCI-H1581 cells expressing FGFR1 assess... 36802596
Fibroblast growth factor receptor 4 IC50 = 155.2 nM 6.81 Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incub... 36802596
OPM-2 IC50 = 299.5 nM 6.52 Antiproliferative activity against human OPM-2 cells expressing FGFR3 assessed a... 36802596
Fibroblast growth factor receptor 3 IC50 = 1999.0 nM 5.7 Inhibition of FGFR3 V555M mutant (unknown origin) 36802596
Fibroblast growth factor receptor 2 IC50 = 2857.0 nM 5.54 Inhibition of FGFR2 V564F mutant (unknown origin) 36802596
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17170.0 nM 4.76 Inhibition of hERG expressed in CHO cells at -80 mV holding potential by automat... 36802596

Literature References

PubMed DOI Target Context # Activities
36802596 10.1021/acs.jmedchem.2c01507 ADMET 15
36802596 10.1021/acs.jmedchem.2c01507 Fibroblast growth factor receptor 4
36802596 10.1021/acs.jmedchem.2c01507 Fibroblast growth factor receptor 1 4
36802596 10.1021/acs.jmedchem.2c01507 Fibroblast growth factor receptor 2 3
36802596 10.1021/acs.jmedchem.2c01507 NCI-H1581 3
36802596 10.1021/acs.jmedchem.2c01507 NCI-H716 3
36802596 10.1021/acs.jmedchem.2c01507 Fibroblast growth factor receptor 3 2
36802596 10.1021/acs.jmedchem.2c01507 Fibroblast growth factor receptor 4 2
36802596 10.1021/acs.jmedchem.2c01507 SNU-16 2
36802596 10.1021/acs.jmedchem.2c01507 No relevant target 2
36802596 10.1021/acs.jmedchem.2c01507 BaF3 1
36802596 10.1021/acs.jmedchem.2c01507 NCI-H727 1
36802596 10.1021/acs.jmedchem.2c01507 NCI-H1666 1
36802596 10.1021/acs.jmedchem.2c01507 NCI-H1792 1
36802596 10.1021/acs.jmedchem.2c01507 NCI-H2228 1
36802596 10.1021/acs.jmedchem.2c01507 PC-9 1
36802596 10.1021/acs.jmedchem.2c01507 NCI-H522 1
36802596 10.1021/acs.jmedchem.2c01507 OPM-2 1
36802596 10.1021/acs.jmedchem.2c01507 Vascular endothelial growth factor receptor 2 1
36802596 10.1021/acs.jmedchem.2c01507 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine