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Compound Detail

CHEMBL324168

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N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324168
Phase Preclinical
Structure Type MOL
InChI Key NLBDETRVUYOIHQ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.83
ALogP
3
HBA
4
HBD
105.0
PSA (Ų)
0.44
QED
0
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 C19H18N4O
MW 318.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

Ki 9 meas. best 7.4
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 7.4 7.4 39.8 3
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 5.92 5.92 1200.0 1
Serine protease 1
CHEMBL209
 Ki 5.68 5.68 2080.0 1
Plasma kallikrein
CHEMBL2000
 Ki 5.14 5.14 7170.0 1
Plasminogen
CHEMBL1801
 Ki 4.8 4.8 16000.0 2
Tissue-type plasminogen activator
CHEMBL1873
 Ki 4.23 4.23 58400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 40.0 nM 7.4 Binding affinity to human urokinase-type plasminogen activator (microPa). 14711304
Urokinase-type plasminogen activator Ki = 39.81 nM 7.4 Inhibition of urokinase 19385614
Urokinase-type plasminogen activator Ki = 40.0 nM 7.4 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Urokinase-type plasminogen activator IC50 = 1200.0 nM 5.92 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Serine protease 1 Ki = 2080.0 nM 5.68 Binding affinity against porcine trypsin was determined. 14711304
Plasma kallikrein Ki = 7170.0 nM 5.14 Binding affinity against human plasma kallikrein. 14711304
Plasminogen Ki = 16000.0 nM 4.8 Binding affinity towards human plasmin. 14711304
Plasminogen Ki = 16000.0 nM 4.8 Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate p... 22285569
Tissue-type plasminogen activator Ki = 58400.0 nM 4.23 Binding affinity towards human Tissue type plasminogen activator. 14711304
Tissue-type plasminogen activator Ki = 58400.0 nM 4.23 Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preinc... 22285569

Literature References

PubMed DOI Target Context # Activities
22285569 10.1016/j.bmc.2011.12.040 Urokinase-type plasminogen activator 2
22285569 10.1016/j.bmc.2011.12.040 Plasminogen 2
22285569 10.1016/j.bmc.2011.12.040 Tissue-type plasminogen activator 2
22285569 10.1016/j.bmc.2011.12.040 Prothrombin 2
14711304 10.1021/jm0300072 Urokinase-type plasminogen activator 1
14711304 10.1021/jm0300072 Plasma kallikrein 1
14711304 10.1021/jm0300072 Tissue-type plasminogen activator 1
14711304 10.1021/jm0300072 Serine protease 1 1
14711304 10.1021/jm0300072 Plasminogen 1
14711304 10.1021/jm0300072 Prothrombin 1
19385614 10.1021/jm801444x Urokinase-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Unchecked 1

Data from ChEMBL 36 via Core Engine