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Compound Detail

CHEMBL60908

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NC1=CC(=O)c2cccnc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60908
Phase Preclinical
Structure Type MOL
InChI Key QHJBNEFEIDZZCN-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
0.30
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H6N2O2
MW 174.16
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.08

Activity Summary

IC50 4 meas. best 6.77
EC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-arginine deiminase type-3
CHEMBL1909488
 IC50 6.77 6.77 170.0 1
Protein-arginine deiminase type-2
CHEMBL1909487
 IC50 6.13 6.13 740.0 1
U2OS
CHEMBL615023
 EC50 6.1 6.1 800.0 1
Protein-arginine deiminase type-1
CHEMBL1909486
 IC50 6.02 6.02 960.0 1
Protein-arginine deiminase type-4
CHEMBL6111
 IC50 6.0 6.0 1000.0 1
NIH3T3
CHEMBL614822
 EC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-arginine deiminase type-3 IC50 = 170.0 nM 6.77 Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-... 24440480
Protein-arginine deiminase type-2 IC50 = 740.0 nM 6.13 Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-... 24440480
U2OS EC50 = 800.0 nM 6.1 Cytotoxicity against human U2OS cells after 3 days by XTT-PMS assay 24440480
Protein-arginine deiminase type-1 IC50 = 960.0 nM 6.02 Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-... 24440480
Protein-arginine deiminase type-4 IC50 = 1000.0 nM 6.0 Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-... 24440480
NIH3T3 EC50 = 1100.0 nM 5.96 Cytotoxicity against mouse NIH/3T3 cells after 3 days by XTT-PMS assay 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-1 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-3 3
27663546 10.1016/j.bmc.2016.09.028 Matrix protein P17 2
24440480 10.1016/j.bmc.2013.12.064 U2OS 2
24440480 10.1016/j.bmc.2013.12.064 NIH3T3 2
3656364 10.1021/jm00393a040 P388 1
30562026 10.1021/acs.jmedchem.8b01720 Cystathionine gamma-lyase 1
27663546 10.1016/j.bmc.2016.09.028 No relevant target 1
3656364 10.1021/jm00393a040 Epidermoid carcinoma cell line 1
3656364 10.1021/jm00393a040 Staphylococcus aureus 1
3656364 10.1021/jm00393a040 B16 1
3656364 10.1021/jm00393a040 L1210 1
3656364 10.1021/jm00393a040 CCRF-CEM 1
3656364 10.1021/jm00393a040 Pseudomonas aeruginosa 1
3656364 10.1021/jm00393a040 Candida albicans 1
3656364 10.1021/jm00393a040 Mycolicibacterium smegmatis 1
3656364 10.1021/jm00393a040 Klebsiella pneumoniae 1
3656364 10.1021/jm00393a040 Salmonella enterica subsp. enterica serovar Gallinarum 1

Data from ChEMBL 36 via Core Engine