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Compound Detail

CHEMBL3646217

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COC(=O)CNC(=O)c1ncc(-c2ccc(C)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3646217
Phase Preclinical
Structure Type MOL
InChI Key DSAKFJKYBXTHSR-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
1.67
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O4
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 5.39
EC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 5.39 5.39 4100.0 4
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 5.09 5.09 8200.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 EC50 5.09 5.09 8200.0 1
Prolyl hydroxylase EGLN3
CHEMBL5705
 IC50 4.28 4.28 52300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 4100.0 nM 5.39 Enzyme Assay: The EGLN-1 (or EGLN-3) enzyme activity is determined using mass sp... -
Egl nine homolog 1 IC50 = 4100.0 nM 5.39 Mass Spectrometry Assay : The EGLN-1 (or EGLN-3) enzyme activity is determined u... -
Egl nine homolog 1 IC50 = 4100.0 nM 5.39 Activity Assay: The EGLN-1 (or EGLN-3) enzyme activity is determined using mass ... -
Egl nine homolog 1 IC50 = 4100.0 nM 5.39 EGLN-1 Activity Assay: The EGLN-1 (or EGLN-3) enzyme activity is determined usin... -
Vascular endothelial growth factor A, long form EC50 = 8200.0 nM 5.09 ELISA Assay: HEK293 cells are seeded in 96-well poly-lysine coated plates at 20,... -
Vascular endothelial growth factor receptor 1 EC50 = 8200.0 nM 5.09 VEGF ELISA Assay: HEK293 cells are seeded in 96-well poly-lysine coated plates a... -
Prolyl hydroxylase EGLN3 IC50 = 52300.0 nM 4.28 Mass Spectrometry Assay : The EGLN-1 (or EGLN-3) enzyme activity is determined u... -
Prolyl hydroxylase EGLN3 IC50 = 52300.0 nM 4.28 Enzyme Assay: The EGLN-1 (or EGLN-3) enzyme activity is determined using mass sp... -
Prolyl hydroxylase EGLN3 IC50 = 52300.0 nM 4.28 ELISA Assay: HEK293 cells are seeded in 96-well poly-lysine coated plates at 20,... -
Prolyl hydroxylase EGLN3 IC50 = 52300.0 nM 4.28 EGLN-1 Activity Assay: The EGLN-1 (or EGLN-3) enzyme activity is determined usin... -

Data from ChEMBL 36 via Core Engine