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Compound Detail

CHEMBL5088737

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COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088737
Phase Preclinical
Structure Type MOL
InChI Key YISJWEXLNFHRNW-VOTSOKGWSA-N
8
Targets
8
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
3.53
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32F3N7O3
MW 547.58
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.15 9.15 0.7 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.15 9.15 0.7 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.05 9.05 0.9 1
SNU-16
CHEMBL613529
 IC50 8.22 8.22 6.0 1
NCI-H1581
CHEMBL1075516
 IC50 7.8 7.8 16.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.09 6.09 809.0 1
SK-HEP1
CHEMBL614912
 IC50 5.52 5.52 3050.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.49 5.49 3211.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.0768 ng.hr.mL-1 Rattus norvegicus
AUC 0.309 ng.hr.mL-1 Rattus norvegicus
CL 16826.0 L/hr Rattus norvegicus
CL 3698.0 L/hr Rattus norvegicus
Cmax 0.7287 nM Rattus norvegicus
Cmax 0.3379 nM Rattus norvegicus
F 24.9 % Rattus norvegicus
MRT 0.318 hr Rattus norvegicus
MRT 1.009 hr Rattus norvegicus
T1/2 0.28 hr Rattus norvegicus
T1/2 0.36 hr Rattus norvegicus
Tmax 0.139 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.7 nM 9.15 Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL... 34129329
Fibroblast growth factor receptor 2 IC50 = 0.7 nM 9.15 Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL... 34129329
Fibroblast growth factor receptor 3 IC50 = 0.9 nM 9.05 Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL... 34129329
SNU-16 IC50 = 6.0 nM 8.22 Antiproliferative activity against human SNU-16 cells expressing FGFR2 assessed ... 34129329
NCI-H1581 IC50 = 16.0 nM 7.8 Antiproliferative activity against human NCI-H1581 cells expressing FGFR1 assess... 34129329
Fibroblast growth factor receptor 4 IC50 = 809.0 nM 6.09 Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL... 34129329
SK-HEP1 IC50 = 3050.0 nM 5.52 Antiproliferative activity against human SK-HEP1 cells expressing FGFR4 assessed... 34129329
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3211.0 nM 5.49 Binding affinity to human ERG 34129329

Literature References

PubMed DOI Target Context # Activities
34129329 10.1021/acs.jmedchem.1c00174 ADMET 18
34129329 10.1021/acs.jmedchem.1c00174 Fibroblast growth factor receptor 2 4
34129329 10.1021/acs.jmedchem.1c00174 Unchecked 4
34129329 10.1021/acs.jmedchem.1c00174 SNU-16 3
34129329 10.1021/acs.jmedchem.1c00174 NCI-H1581 3
34129329 10.1021/acs.jmedchem.1c00174 Serine/threonine-protein kinase AKT 2
34129329 10.1021/acs.jmedchem.1c00174 Mitogen-activated protein kinase; ERK1/ERK2 2
34129329 10.1021/acs.jmedchem.1c00174 Fibroblast growth factor receptor 1 2
34129329 10.1021/acs.jmedchem.1c00174 Fibroblast growth factor receptor 4 1
34129329 10.1021/acs.jmedchem.1c00174 Fibroblast growth factor receptor 3 1
34129329 10.1021/acs.jmedchem.1c00174 SK-HEP1 1
34129329 10.1021/acs.jmedchem.1c00174 Huh-7 1
34129329 10.1021/acs.jmedchem.1c00174 NCI-H460 1
34129329 10.1021/acs.jmedchem.1c00174 Tyrosine-protein kinase ABL1 1
34129329 10.1021/acs.jmedchem.1c00174 ALK tyrosine kinase receptor 1
34129329 10.1021/acs.jmedchem.1c00174 RAC-gamma serine/threonine-protein kinase 1
34129329 10.1021/acs.jmedchem.1c00174 Mitogen-activated protein kinase kinase kinase 5 1
34129329 10.1021/acs.jmedchem.1c00174 Aurora kinase A 1
34129329 10.1021/acs.jmedchem.1c00174 Tyrosine-protein kinase receptor UFO 1
34129329 10.1021/acs.jmedchem.1c00174 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine