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Compound Detail

CHEMBL1910971

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N=C(CCl)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 CHEMBL1910971
Phase Preclinical
Structure Type MOL
InChI Key VXVVJOJJOSRVDG-MERQFXBCSA-N
Parent Compound CHEMBL1962360
Active Moiety CHEMBL1962360
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
0.55
ALogP
4
HBA
5
HBD
145.4
PSA (Ų)
0.19
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 C17H20ClF3N4O6
MW 468.82
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.35

Activity Summary

IC50 8 meas. best 6.16
Ki 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-3
CHEMBL1909488
 IC50 6.16 6.16 690.0 1
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 6.08 6.08 840.0 1
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 5.96 5.436 1100.0 5
Protein-arginine deiminase type-2
CHEMBL1909487
 IC50 5.21 5.21 6200.0 1
Protein-arginine deiminase type-4
CHEMBL6111
 Ki 4.89 4.89 13000.0 1
Protein-arginine deiminase type-3
CHEMBL1909488
 Ki 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-3 IC50 = 690.0 nM 6.16 Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-1 IC50 = 840.0 nM 6.08 Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 1100.0 nM 5.96 Irreversible inhibition of PAD4 Q346A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 2200.0 nM 5.66 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 2400.0 nM 5.62 Irreversible inhibition of PAD4 Q346E mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-4 IC50 = 5300.0 nM 5.28 Irreversible inhibition of PAD4 R374K mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-2 IC50 = 6200.0 nM 5.21 Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 Ki = 13000.0 nM 4.89 Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine eth... 21882827
Protein-arginine deiminase type-4 IC50 = 22000.0 nM 4.66 Irreversible inhibition of PAD4 R374A mutant assessed as hydrolysis of benzoyl-L... 21882827
Protein-arginine deiminase type-3 Ki = 29000.0 nM 4.54 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 Protein-arginine deiminase type-3 8
21882827 10.1021/jm2008985 Protein-arginine deiminase type-1 6
21882827 10.1021/jm2008985 Protein-arginine deiminase type-2 6
21882827 10.1021/jm2008985 HL-60 6
21882827 10.1021/jm2008985 Unchecked 3

Data from ChEMBL 36 via Core Engine