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Compound Detail

CHEMBL1910972

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

Basic Information

ChEMBL ID CHEMBL1910972
Phase Preclinical
Structure Type MOL
InChI Key WUSNMVYWOLUWDD-MERQFXBCSA-N
Parent Compound CHEMBL1962361
Active Moiety CHEMBL1962361
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.8
MW (Da)
0.86
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.25
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 C16H20ClF3N4O4
MW 424.81
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.46

Activity Summary

IC50 8 meas. best 6.1
Ki 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 6.1 6.1 800.0 1
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 5.47 5.194 3400.0 5
Protein-arginine deiminase type-3
CHEMBL1909488
 IC50 5.22 5.22 6000.0 1
Protein-arginine deiminase type-2
CHEMBL1909487
 IC50 4.77 4.77 17000.0 1
Protein-arginine deiminase type-3
CHEMBL1909488
 Ki 4.55 4.55 28000.0 1
Protein-arginine deiminase type-1
CHEMBL1909486
 Ki 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-1 IC50 = 800.0 nM 6.1 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 3400.0 nM 5.47 Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 4000.0 nM 5.4 Irreversible inhibition of PAD4 Q346E mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 5900.0 nM 5.23 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-3 IC50 = 6000.0 nM 5.22 Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 9000.0 nM 5.05 Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 15000.0 nM 4.82 Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-2 IC50 = 17000.0 nM 4.77 Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-3 Ki = 28000.0 nM 4.55 Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-1 Ki = 62000.0 nM 4.21 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827

Literature References

PubMed DOI Target Context # Activities
21882827 10.1021/jm2008985 TK6 13
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
21882827 10.1021/jm2008985 HL-60 1

Data from ChEMBL 36 via Core Engine