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Compound Detail

CHEMBL4061766

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C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061766
Phase Preclinical
Structure Type MOL
InChI Key DIVGFMHEBBBJGH-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

562.5
MW (Da)
4.02
ALogP
9
HBA
1
HBD
107.8
PSA (Ų)
0.39
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 C26H29Cl2N5O5
MW 562.45
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.55

Activity Summary

IC50 8 meas. best 9.15
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.15 8.885 0.7 6
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.46 8.46 3.5 1
SNU-16
CHEMBL613529
 IC50 8.46 8.46 3.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL - mL.min-1.g-1 Homo sapiens
CL 71.6 mL.min-1.g-1 Homo sapiens

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 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated ... 28665128
Fibroblast growth factor receptor 1 IC50 = 0.7 nM 9.15 Caliper-Based Kinase Assay: A Caliper-based kinase assay (Caliper Life Sciences,... -
Fibroblast growth factor receptor 1 IC50 = 0.7 nM 9.15 FGFR Family Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life... -
Fibroblast growth factor receptor 1 IC50 = 0.7 nM 9.15 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
SNU-16 IC50 = 3.5 nM 8.46 Antiproliferative activity against human SNU16 cells over-expressing FGFR2 after... 28665128
Fibroblast growth factor receptor 1 IC50 = 3.5 nM 8.46 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
Fibroblast growth factor receptor 2 IC50 = 3.5 nM 8.46 Inhibition of FGFR2-Dependent Cell Growth: The cell-based effects of FGFR inhibi... -
Fibroblast growth factor receptor 1 IC50 = 5.6 nM 8.25 Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphory... 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 SNU-16 1
28665128 10.1021/acs.jmedchem.7b00360 Plasma 1
28665128 10.1021/acs.jmedchem.7b00360 Blood 1

Data from ChEMBL 36 via Core Engine