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Compound Detail

CHEMBL48233

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N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48233
Phase Preclinical
Structure Type MOL
InChI Key BGRKMKHJBDYTGS-IWGRKNQJSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
3.86
ALogP
3
HBA
4
HBD
116.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O
MW 372.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

Ki 10 meas. best 9.18
IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.18 6.24 0.7 3
Serine protease 1
CHEMBL3769
 Ki 7.48 6.86 33.0 3
Serine protease hepsin
CHEMBL2079849
 IC50 6.57 6.57 272.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.32 6.32 484.0 1
Prothrombin
CHEMBL204
 Ki 6.28 5.5667 530.0 3
Coagulation factor X
CHEMBL3656
 Ki 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.66 nM 9.18 Compound was tested for inhibition activity against Coagulation factor X 10346927
Serine protease 1 Ki = 33.0 nM 7.48 Compound was tested for inhibition activity against bovine trypsin. 10346927
Serine protease hepsin IC50 = 272.0 nM 6.57 Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... 29701962
Serine protease 1 Ki = 280.0 nM 6.55 In vitro inhibition of bovine trypsin(Trp). 10639283
Serine protease 1 Ki = 280.0 nM 6.55 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479
Urokinase-type plasminogen activator IC50 = 484.0 nM 6.32 Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues... 29701962
Prothrombin Ki = 530.0 nM 6.28 Compound was tested for inhibition activity against human thrombin (FIIa) 10346927
Coagulation factor X Ki = 610.0 nM 6.21 Inhibition of bovine factor 10a 20503967
Prothrombin Ki = 6200.0 nM 5.21 In vitro inhibition of human thrombin(FIIa). 10639283
Prothrombin Ki = 6200.0 nM 5.21 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479
Coagulation factor X Ki = 17000.0 nM 4.77 In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme sys... 10639283
Coagulation factor X Ki = 17000.0 nM 4.77 Compound (isomer) was tested in the absence of light for inhibitory activity aga... 9733479

Literature References

PubMed DOI Target Context # Activities
10639283 10.1021/jm990456v Coagulation factor X 1
10639283 10.1021/jm990456v Prothrombin 1
10639283 10.1021/jm990456v Serine protease 1 1
9733479 10.1021/jm980281+ Coagulation factor X 1
9733479 10.1021/jm980281+ Prothrombin 1
9733479 10.1021/jm980281+ Serine protease 1 1
10346927 10.1021/jm980667k Coagulation factor X 1
10346927 10.1021/jm980667k Prothrombin 1
10346927 10.1021/jm980667k Serine protease 1 1
20503967 10.1021/jm100146h Coagulation factor X 1
29701962 10.1021/acs.jmedchem.7b01698 Serine protease hepsin 1
29701962 10.1021/acs.jmedchem.7b01698 Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine