Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1945236

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1945236
Phase Preclinical
Structure Type MOL
InChI Key JBHISGPWLXASFE-GXDHUFHOSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.32
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O2
MW 291.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.7 5.88 200.0 2
Plasminogen
CHEMBL1801
 IC50 6.47 6.47 340.0 1
Plasma kallikrein
CHEMBL2000
 IC50 5.87 5.87 1340.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3180.0 1
Coagulation factor X
CHEMBL244
 IC50 5.19 5.19 6470.0 1
Prothrombin
CHEMBL204
 IC50 4.25 4.25 56100.0 1
Tissue-type plasminogen activator
CHEMBL1873
 IC50 4.16 4.16 68510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator IC50 = 200.0 nM 6.7 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Plasminogen IC50 = 340.0 nM 6.47 Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-pNA-HCl as substrate me... 26575094
Plasma kallikrein IC50 = 1340.0 nM 5.87 Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA-2HCl as substrate ... 26575094
Unchecked IC50 = 3180.0 nM 5.5 Inhibition of bovine pancreatic trypsin using Nalpha-benzoyl-D,L-Arg-pNA-HCl as ... 26575094
Coagulation factor X IC50 = 6470.0 nM 5.19 Inhibition of purified human factor 10a using Suc-Ile-Glu(gammaPip)-GlyArg-pNa-H... 26575094
Urokinase-type plasminogen activator IC50 = 8670.0 nM 5.06 Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para... 26575094
Prothrombin IC50 = 56100.0 nM 4.25 Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-pNA-HCl as substrate m... 26575094
Tissue-type plasminogen activator IC50 = 68510.0 nM 4.16 Inhibition of recombinant human tPA using H-D-Ile-Pro-L-Arg-pNA-2HCl as substrat... 26575094

Literature References

PubMed DOI Target Context # Activities
22285569 10.1016/j.bmc.2011.12.040 Urokinase-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Plasminogen 1
22285569 10.1016/j.bmc.2011.12.040 Tissue-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Prothrombin 1
22771232 10.1016/j.bmc.2012.06.002 Urokinase-type plasminogen activator 1
26575094 10.1021/acs.jmedchem.5b01171 Prothrombin 1
26575094 10.1021/acs.jmedchem.5b01171 Tissue-type plasminogen activator 1
26575094 10.1021/acs.jmedchem.5b01171 Coagulation factor X 1
26575094 10.1021/acs.jmedchem.5b01171 Plasminogen 1
26575094 10.1021/acs.jmedchem.5b01171 Plasma kallikrein 1
26575094 10.1021/acs.jmedchem.5b01171 Unchecked 1
26575094 10.1021/acs.jmedchem.5b01171 Coagulation factor VII 1
26575094 10.1021/acs.jmedchem.5b01171 Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine