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Compound Detail

CHEMBL4099992

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C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099992
Phase Preclinical
Structure Type MOL
InChI Key LPQUYUMWALKVKH-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

534.4
MW (Da)
3.24
ALogP
9
HBA
1
HBD
107.8
PSA (Ų)
0.42
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 C24H25Cl2N5O5
MW 534.40
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

IC50 8 meas. best 9.4
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 9.4 9.3033 0.4 6
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.3 9.3 0.5 1
SNU-16
CHEMBL613529
 IC50 9.3 9.3 0.5 1
No relevant target
CHEMBL2362975
 Kd 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.6 mL.min-1.g-1 Homo sapiens
CL 0.2 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 = 0.4 nM 9.4 Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated ... 28665128
Fibroblast growth factor receptor 1 IC50 = 0.4 nM 9.4 Caliper-Based Kinase Assay: A Caliper-based kinase assay (Caliper Life Sciences,... -
Fibroblast growth factor receptor 1 IC50 = 0.4 nM 9.4 FGFR Family Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life... -
Fibroblast growth factor receptor 1 IC50 = 0.4 nM 9.4 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
SNU-16 IC50 = 0.5 nM 9.3 Antiproliferative activity against human SNU16 cells over-expressing FGFR2 after... 28665128
Fibroblast growth factor receptor 1 IC50 = 0.5 nM 9.3 Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... -
Fibroblast growth factor receptor 2 IC50 = 0.5 nM 9.3 Inhibition of FGFR2-Dependent Cell Growth: The cell-based effects of FGFR inhibi... -
Fibroblast growth factor receptor 1 IC50 = 1.2 nM 8.92 Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphory... 28665128
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 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