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Compound Detail

CHEMBL105171

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N=C(N)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105171
Phase Preclinical
Structure Type MOL
InChI Key URXJHZXEUUFNKM-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

170.2
MW (Da)
2.12
ALogP
1
HBA
2
HBD
49.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10N2
MW 170.22
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.23

Activity Summary

Ki 10 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 5.23 5.22 5900.0 3
Serine protease 1
CHEMBL209
 Ki 5.11 5.11 7780.0 2
Prothrombin
CHEMBL204
 Ki 4.76 4.76 17500.0 1
Plasma kallikrein
CHEMBL2000
 Ki 4.65 4.65 22500.0 1
Kallikrein-1
CHEMBL2319
 Ki 4.64 4.64 23000.0 1
Plasminogen
CHEMBL1801
 Ki 4.29 4.29 51000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 5900.0 nM 5.23 Binding affinity towards Urokinase-type plasminogen activator (urokinase) 15149645
Urokinase-type plasminogen activator Ki = 5910.0 nM 5.23 Binding affinity to human urokinase-type plasminogen activator (microPa). 14711304
Urokinase-type plasminogen activator Ki = 6309.57 nM 5.2 Inhibition of urokinase 19385614
Serine protease 1 Ki = 7800.0 nM 5.11 Binding affinity against trypsin 15149645
Serine protease 1 Ki = 7780.0 nM 5.11 Binding affinity against porcine trypsin was determined. 14711304
Prothrombin Ki = 17500.0 nM 4.76 Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide ... -
Plasma kallikrein Ki = 22500.0 nM 4.65 Binding affinity against human plasma kallikrein. 14711304
Kallikrein-1 Ki = 23000.0 nM 4.64 Binding affinity towards P-kallikrein 15149645
Plasminogen Ki = 51000.0 nM 4.29 Binding affinity against plasmin 15149645
Plasminogen Ki = 51300.0 nM 4.29 Binding affinity towards human plasmin. 14711304

Literature References

PubMed DOI Target Context # Activities
15149645 10.1016/s0960-894x(04)00530-x Urokinase-type plasminogen activator 1
15149645 10.1016/s0960-894x(04)00530-x Kallikrein-1 1
15149645 10.1016/s0960-894x(04)00530-x Tissue-type plasminogen activator 1
15149645 10.1016/s0960-894x(04)00530-x Serine protease 1 1
15149645 10.1016/s0960-894x(04)00530-x Plasminogen 1
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
19385614 10.1021/jm801444x Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine