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Compound Detail

CHEMBL1910973

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N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910973
Phase Preclinical
Structure Type MOL
InChI Key RJYLIKJNBRPBOO-MERQFXBCSA-N
Parent Compound CHEMBL1962723
Active Moiety CHEMBL1962723
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
0.59
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20F4N4O4
MW 408.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 4.82
Ki 3 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 4.82 4.6125 15000.0 4
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 4.54 4.54 29000.0 1
Protein-arginine deiminase type-2
CHEMBL1909487
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-4 IC50 = 15000.0 nM 4.82 Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 21000.0 nM 4.68 Irreversible inhibition of PAD4 Q346E mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 22000.0 nM 4.66 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-1 IC50 = 29000.0 nM 4.54 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-2 IC50 = 51000.0 nM 4.29 Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 51000.0 nM 4.29 Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L... 21882827

Literature References

PubMed DOI Target Context # Activities
21882827 10.1021/jm2008985 Protein-arginine deiminase type-4 12
21882827 10.1021/jm2008985 Protein-arginine deiminase type-3 6
21882827 10.1021/jm2008985 Protein-arginine deiminase type-1 5
21882827 10.1021/jm2008985 Protein-arginine deiminase type-2 4

Data from ChEMBL 36 via Core Engine