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Compound Detail

CHEMBL3701243

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COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3701243
Phase Preclinical
Structure Type MOL
InChI Key HBIDSBZKIOZROC-AATRIKPKSA-N
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
1.33
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O3
MW 461.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.66 8.622 2.2 5
SNU-16
CHEMBL613529
 IC50 8.08 8.08 8.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.43 5.43 3686.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 586.14 ng.hr.mL-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.2 nM 8.66 Inhibition Assay: When setting conditions for the measurement of the inhibitory ... -
Fibroblast growth factor receptor 2 IC50 = 2.2 nM 8.66 FGFR2 Kinase Activity: When setting conditions for the measurement of the inhibi... -
Fibroblast growth factor receptor 2 IC50 = 2.2 nM 8.66 Measurement of Inhibitory Effect on FGFR2 Kinase Activity: When setting conditio... -
Fibroblast growth factor receptor 2 IC50 = 2.2 nM 8.66 Measurement of Inhibitory Effect on FGFR2 Kinase Activity: When setting conditio... -
Fibroblast growth factor receptor 2 IC50 = 3.4 nM 8.47 Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) inc... 37077386
SNU-16 IC50 = 8.4 nM 8.08 Cytotoxicity against human SNU-16 cells assessed as inhibition of cell growth me... 37077386
Vascular endothelial growth factor receptor 2 IC50 = 3686.0 nM 5.43 Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 resi... 37077386

Literature References

PubMed DOI Target Context # Activities
37077386 10.1021/acsmedchemlett.3c00006 ADMET 3
37077386 10.1021/acsmedchemlett.3c00006 Fibroblast growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 Vascular endothelial growth factor receptor 2 1
37077386 10.1021/acsmedchemlett.3c00006 SNU-16 1
37077386 10.1021/acsmedchemlett.3c00006 SNU1 1
37077386 10.1021/acsmedchemlett.3c00006 No relevant target 1

Data from ChEMBL 36 via Core Engine