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Compound Detail

CHEMBL1714002

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COC1=C(Br)C(=O)c2ncccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1714002
Phase Preclinical
Structure Type MOL
InChI Key VFJSDBUJXJBRRA-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

268.1
MW (Da)
1.71
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6BrNO3
MW 268.07
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.61

Activity Summary

IC50 7 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 5.48 5.48 3300.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.45 5.38 3560.0 2
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.45 5.45 3530.0 1
Protein-arginine deiminase type-3
CHEMBL1909488
 IC50 5.36 5.36 4400.0 1
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 5.34 5.34 4550.0 1
Protein-arginine deiminase type-2
CHEMBL1909487
 IC50 5.2 5.2 6320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-4 IC50 = 3300.0 nM 5.48 Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-... 24440480
Hexokinase HKDC1 IC50 = 3560.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Cysteine protease ATG4B IC50 = 3530.0 nM 5.45 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Protein-arginine deiminase type-3 IC50 = 4400.0 nM 5.36 Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-... 24440480
Protein-arginine deiminase type-1 IC50 = 4550.0 nM 5.34 Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-... 24440480
Hexokinase HKDC1 IC50 = 4890.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Protein-arginine deiminase type-2 IC50 = 6320.0 nM 5.2 Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-... 24440480

Literature References

PubMed DOI Target Context # Activities
24440480 10.1016/j.bmc.2013.12.064 Protein-arginine deiminase type-4 4
24440480 10.1016/j.bmc.2013.12.064 Protein-arginine deiminase type-3 3
24440480 10.1016/j.bmc.2013.12.064 Protein-arginine deiminase type-2 3
24440480 10.1016/j.bmc.2013.12.064 Protein-arginine deiminase type-1 3
27663546 10.1016/j.bmc.2016.09.028 Matrix protein P17 2
27663546 10.1016/j.bmc.2016.09.028 Unchecked 2
24440480 10.1016/j.bmc.2013.12.064 NIH3T3 1
24440480 10.1016/j.bmc.2013.12.064 U2OS 1
27663546 10.1016/j.bmc.2016.09.028 No relevant target 1
27663546 10.1016/j.bmc.2016.09.028 Human immunodeficiency virus type 1 Gag protein 1
27663546 10.1016/j.bmc.2016.09.028 HEK-293T 1
27663546 10.1016/j.bmc.2016.09.028 MT4 1
27663546 10.1016/j.bmc.2016.09.028 CEM-SS 1

Data from ChEMBL 36 via Core Engine