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Compound Detail

CHEMBL3919173

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COc1cc(OC)cc(N(CCNS(=O)(=O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919173
Phase Preclinical
Structure Type MOL
InChI Key SISPBNWXCLKBKE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
2.58
ALogP
9
HBA
1
HBD
114.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O4S
MW 511.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.52

Activity Summary

IC50 8 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.25 8.495 0.6 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.14 8.515 0.7 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.78 8.78 1.7 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.74 8.74 1.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.96 7.325 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.5623 nM 9.25 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 0.7244 nM 9.14 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 1.66 nM 8.78 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.82 nM 8.74 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 10.96 nM 7.96 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 12.88 nM 7.89 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 18.2 nM 7.74 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 204.17 nM 6.69 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine