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Compound Detail

CHEMBL4089842

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C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089842
Phase Preclinical
Structure Type MOL
InChI Key FJKSLOFTCKXLSC-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

547.4
MW (Da)
3.15
ALogP
9
HBA
1
HBD
101.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28Cl2N6O4
MW 547.44
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.58

Activity Summary

IC50 7 meas. best 9.0
Kd 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.0 8.872 1.0 5
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.47 8.47 3.4 1
SNU-16
CHEMBL613529
 IC50 8.47 8.47 3.4 1
No relevant target
CHEMBL2362975
 Kd 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 310.0 ng.hr.mL-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 6.3 mL.min-1.g-1 Homo sapiens
F 12.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated ... 28665128
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Caliper-Based Kinase Assay: A Caliper-based kinase assay (Caliper Life Sciences,... -
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
Fibroblast growth factor receptor 1 IC50 = 1.3 nM 8.89 Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphory... 28665128
SNU-16 IC50 = 3.4 nM 8.47 Antiproliferative activity against human SNU16 cells over-expressing FGFR2 after... 28665128
Fibroblast growth factor receptor 1 IC50 = 3.4 nM 8.47 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
Fibroblast growth factor receptor 2 IC50 = 3.4 nM 8.47 Inhibition of FGFR2-Dependent Cell Growth: The cell-based effects of FGFR inhibi... -
No relevant target Kd = 43000.0 nM 4.37 Chemical reactivity of the compound assessed as BME adduct formation after 2 hrs... 28665128

Literature References

PubMed DOI Target Context # Activities
28665128 10.1021/acs.jmedchem.7b00360 Fibroblast growth factor receptor 1 4
28665128 10.1021/acs.jmedchem.7b00360 No relevant target 2
28665128 10.1021/acs.jmedchem.7b00360 Liver 2
28665128 10.1021/acs.jmedchem.7b00360 Rattus norvegicus 2
28665128 10.1021/acs.jmedchem.7b00360 SNU-16 1
28665128 10.1021/acs.jmedchem.7b00360 Plasma 1
28665128 10.1021/acs.jmedchem.7b00360 Blood 1
28665128 10.1021/acs.jmedchem.7b00360 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine