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Compound Detail

CHEMBL1910970

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N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910970
Phase Preclinical
Structure Type MOL
InChI Key GRMMWMKNOJVAQP-MERQFXBCSA-N
Parent Compound CHEMBL1962643
Active Moiety CHEMBL1962643
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
0.29
ALogP
4
HBA
5
HBD
145.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20F4N4O6
MW 452.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

IC50 7 meas. best 6.4
Ki 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 6.4 5.584 400.0 5
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 5.85 5.85 1400.0 1
Protein-arginine deiminase type-1
CHEMBL1909486
 Ki 5.03 5.03 9400.0 1
Protein-arginine deiminase type-4
CHEMBL6111
 Ki 4.8 4.8 16000.0 1
Protein-arginine deiminase type-3
CHEMBL1909488
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-4 IC50 = 400.0 nM 6.4 Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 1100.0 nM 5.96 Irreversible inhibition of PAD4 Q346E mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-1 IC50 = 1400.0 nM 5.85 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 1900.0 nM 5.72 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 4600.0 nM 5.34 Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-1 Ki = 9400.0 nM 5.03 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 Ki = 16000.0 nM 4.8 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 32000.0 nM 4.5 Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-3 IC50 = 34000.0 nM 4.47 Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827

Literature References

PubMed DOI Target Context # Activities
21882827 10.1021/jm2008985 Protein-arginine deiminase type-4 17
21882827 10.1021/jm2008985 TK6 13
21882827 10.1021/jm2008985 Protein-arginine deiminase type-1 8
21882827 10.1021/jm2008985 Protein-arginine deiminase type-2 8
21882827 10.1021/jm2008985 Protein-arginine deiminase type-3 8
21882827 10.1021/jm2008985 HL-60 6
21882827 10.1021/jm2008985 Unchecked 5

Data from ChEMBL 36 via Core Engine