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Compound Detail

CHEMBL104937

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N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104937
Phase Preclinical
Structure Type MOL
InChI Key AECPTICWHONWNW-UHFFFAOYSA-N
9
Targets
28
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
3.38
ALogP
2
HBA
3
HBD
79.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O
MW 289.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.86

Activity Summary

Ki 24 meas. best 6.49
IC50 4 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL209
 Ki 6.49 6.485 325.0 2
Trypsin
CHEMBL2366
 Ki 6.49 6.49 325.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 6.2 6.12 630.0 6
Plasminogen
CHEMBL1801
 Ki 5.71 5.7075 1950.0 4
Plasma kallikrein
CHEMBL2000
 Ki 5.6 5.6 2500.0 1
Kallikrein-1
CHEMBL2319
 Ki 5.6 5.6 2500.0 2
Prothrombin
CHEMBL204
 Ki 5.25 5.25 5600.0 3
Unchecked
CHEMBL612545
 Ki 5.25 5.25 5640.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 4.89 4.89 13000.0 1
Plasminogen
CHEMBL1801
 IC50 4.66 4.66 22000.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 4.5 4.5 31800.0 4
Prothrombin
CHEMBL204
 IC50 4.25 4.25 56000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2372.59 ng.hr.mL-1 Rattus norvegicus
F 3.0 % Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
Vd 8.5 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 325.0 nM 6.49 Binding affinity against porcine trypsin was determined. 14711304
Trypsin Ki = 325.0 nM 6.49 Binding affinity value against trypsin 15582418
Serine protease 1 Ki = 330.0 nM 6.48 Binding affinity against trypsin 15149645
Urokinase-type plasminogen activator Ki = 630.0 nM 6.2 Binding affinity towards Urokinase-type plasminogen activator (urokinase) 15149645
Urokinase-type plasminogen activator Ki = 631.0 nM 6.2 Binding affinity to human urokinase-type plasminogen activator (microPa). 14711304
Urokinase-type plasminogen activator Ki = 631.0 nM 6.2 Binding affinity value against urokinase plasminogen activator 15582418
Urokinase-type plasminogen activator Ki = 630.96 nM 6.2 Inhibition of urokinase 19385614
Urokinase-type plasminogen activator Ki = 631.0 nM 6.2 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Urokinase-type plasminogen activator Ki = 1900.0 nM 5.72 Competitive inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate ... 22285569
Plasminogen Ki = 1950.0 nM 5.71 Binding affinity towards human plasmin. 14711304
Plasminogen Ki = 1950.0 nM 5.71 Binding affinity value against plasmin 15582418
Plasminogen Ki = 1950.0 nM 5.71 Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate p... 22285569
Plasminogen Ki = 2000.0 nM 5.7 Binding affinity against plasmin 15149645
Kallikrein-1 Ki = 2500.0 nM 5.6 Binding affinity value against kallikrein 15582418
Plasma kallikrein Ki = 2500.0 nM 5.6 Binding affinity against human plasma kallikrein. 14711304
Kallikrein-1 Ki = 2500.0 nM 5.6 Binding affinity towards P-kallikrein 15149645
Prothrombin Ki = 5600.0 nM 5.25 Binding affinity against thrombin 15149645
Prothrombin Ki = 5640.0 nM 5.25 Binding affinity against human alpha thrombin. 14711304
Unchecked Ki = 5640.0 nM 5.25 Binding affinity value against thrombin 15582418
Prothrombin Ki = 5640.0 nM 5.25 Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate ... 22285569

Literature References

PubMed DOI Target Context # Activities
15582418 10.1016/j.bmcl.2004.10.026 ADMET 5
22285569 10.1016/j.bmc.2011.12.040 Urokinase-type plasminogen activator 3
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 Plasminogen 1
15582418 10.1016/j.bmcl.2004.10.026 Kallikrein-1 1
15582418 10.1016/j.bmcl.2004.10.026 Unchecked 1
15582418 10.1016/j.bmcl.2004.10.026 Tissue-type plasminogen activator 1
15582418 10.1016/j.bmcl.2004.10.026 Urokinase-type plasminogen activator 1
14711304 10.1021/jm0300072 Prothrombin 1
15149645 10.1016/s0960-894x(04)00530-x Urokinase-type plasminogen activator 1
14711304 10.1021/jm0300072 Serine protease 1 1
14711304 10.1021/jm0300072 Tissue-type plasminogen activator 1
14711304 10.1021/jm0300072 Plasma kallikrein 1
14711304 10.1021/jm0300072 Urokinase-type plasminogen activator 1
15149645 10.1016/s0960-894x(04)00530-x Prothrombin 1
15149645 10.1016/s0960-894x(04)00530-x Plasminogen 1
15149645 10.1016/s0960-894x(04)00530-x Serine protease 1 1
15149645 10.1016/s0960-894x(04)00530-x Tissue-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine