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Compound Detail

CHEMBL99951

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N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99951
Phase Preclinical
Structure Type MOL
InChI Key QZKOOEFIMWKZPK-UHFFFAOYSA-N
11
Targets
20
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.60
ALogP
4
HBA
6
HBD
157.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16N8
MW 332.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

Ki 14 meas. best 7.77
IC50 5 meas. best 7.29
EC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 7.77 7.77 17.0 1
Unchecked
CHEMBL612545
 Ki 7.77 6.86 17.0 4
Tryptase beta-1
CHEMBL2617
 IC50 7.29 7.29 51.0 1
Trypsin
CHEMBL2095204
 Ki 7.05 5.885 90.0 2
Tryptase beta-1
CHEMBL2617
 Ki 6.85 6.85 140.0 2
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 5.63 5.63 2330.0 1
Plasminogen
CHEMBL1801
 Ki 5.58 5.58 2650.0 1
Prothrombin
CHEMBL4471
 Ki 5.38 5.38 4150.0 2
Trypsin
CHEMBL2095204
 IC50 5.36 5.36 4400.0 1
Coagulation factor X
CHEMBL244
 IC50 5.35 5.35 4500.0 1
Glandular kallikrein
CHEMBL3243909
 Ki 4.76 4.76 17300.0 1
Plasminogen
CHEMBL1801
 IC50 4.58 4.58 26000.0 1
Prothrombin
CHEMBL204
 IC50 4.51 4.51 31000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... 671460
Unchecked Ki = 17.0 nM 7.77 Competitive reversible inhibition of bovine trypsin using N-benzoyl-L-phenylalan... 671460
Serine protease 1 Ki = 17.0 nM 7.77 Inhibition constant against bovine trypsin 6219223
Tryptase beta-1 IC50 = 51.0 nM 7.29 Inhibition of human beta tryptase 16540315
Trypsin Ki = 90.0 nM 7.05 Inhibition of human trypsin in presence of Zn2+ 22217870
Tryptase beta-1 Ki = 140.0 nM 6.85 Inhibitory activity against human Tryptase beta 2 expressed in yeast cells 15341931
Tryptase beta-1 Ki = 140.0 nM 6.85 In vitro inhibitory activity against tryptase 15911249
Unchecked Ki = 800.0 nM 6.1 In vitro inhibitory potency was tested against botulinum neurotoxin/B (BoNT/B) e... 14561084
Unchecked Ki = 1600.0 nM 5.8 In vitro inhibitory potency was tested against botulinum neurotoxin/B (BoNT/B) e... 14561084
Urokinase-type plasminogen activator Ki = 2330.0 nM 5.63 Inhibition constant against Urokinase 6219223
Plasminogen Ki = 2650.0 nM 5.58 Inhibition constant against human plasminogen 6219223
Prothrombin Ki = 4150.0 nM 5.38 Inhibition constant against bovine thrombin 6219223
Prothrombin Ki = 4150.0 nM 5.38 Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... 671460
Trypsin IC50 = 4400.0 nM 5.36 Inhibition of trypsin 16540315
Coagulation factor X IC50 = 4500.0 nM 5.35 Inhibition of F10a 16540315
Glandular kallikrein Ki = 17300.0 nM 4.76 Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... 671460
Trypsin Ki = 19000.0 nM 4.72 Inhibition of human trypsin in presence of EDTA 22217870
Plasminogen IC50 = 26000.0 nM 4.58 Inhibition of plasmin 16540315
Prothrombin IC50 = 31000.0 nM 4.51 Inhibition of thrombin 16540315
Respiratory syncytial virus EC50 = 100000.0 nM 4.0 Antiviral activity against RSV long A with F1 protein K394R mutation in HEp2 cel... 17576060

Literature References

PubMed DOI Target Context # Activities
16540315 10.1016/j.bmcl.2006.02.064 Unchecked 6
8691476 10.1021/jm9507946 Nucleic Acid 5
8510102 10.1021/jm00064a008 Nucleic Acid 4
671460 10.1021/jm00205a005 Plasma 3
671460 10.1021/jm00205a005 Unchecked 2
22217870 10.1016/j.bmcl.2011.12.045 Trypsin 2
14561084 10.1021/jm0300680 Unchecked 2
15911249 10.1016/j.bmcl.2005.04.002 Tryptase beta-1 1
671460 10.1021/jm00205a005 Glandular kallikrein 1
16540315 10.1016/j.bmcl.2006.02.064 Prothrombin 1
16540315 10.1016/j.bmcl.2006.02.064 Plasminogen 1
16540315 10.1016/j.bmcl.2006.02.064 Coagulation factor X 1
16540315 10.1016/j.bmcl.2006.02.064 Trypsin 1
16540315 10.1016/j.bmcl.2006.02.064 Tryptase beta-1 1
6219223 10.1021/jm00356a036 Plasminogen 1
15341931 10.1016/j.bmcl.2004.07.051 Tryptase beta-1 1
8510102 10.1021/jm00064a008 Calf thymus DNA 1
6219223 10.1021/jm00356a036 HEp-2 1
6219223 10.1021/jm00356a036 Serine protease 1 1
6219223 10.1021/jm00356a036 Prothrombin 1

Data from ChEMBL 36 via Core Engine