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Compound Detail

CHEMBL4464577

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464577
Phase Preclinical
Structure Type MOL
InChI Key CCJVUWLRIGMAMZ-SZLYCLTDSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1130.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H71N13O14S2
MW 1130.32

Activity Summary

IC50 5 meas. best 8.0
Ki 4 meas. best 8.17
Kd 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL1075311
 Kd 8.62 8.295 2.4 2
Urokinase-type plasminogen activator
CHEMBL1075311
 Ki 8.17 7.995 6.8 2
Urokinase-type plasminogen activator
CHEMBL1075311
 IC50 8.0 7.3 10.1 5
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Kd = 2.4 nM 8.62 Binding affinity to mouse uPA by SPR assay 30707839
Urokinase-type plasminogen activator Ki = 6.8 nM 8.17 Inhibition of mouse uPA preincubated for 15 mins followed by chromogenic substra... 30707839
Urokinase-type plasminogen activator IC50 = 10.1 nM 8.0 Inhibition of uPA in presence of 75% mouse serum measured immediately 30707839
Urokinase-type plasminogen activator Kd = 10.6 nM 7.97 Binding affinity to mouse uPA expressed in HEK2936E cells by ITC assay 30707839
Urokinase-type plasminogen activator IC50 = 11.3 nM 7.95 Inhibition of uPA in presence of 75% mouse serum measured at 8 hrs 30707839
Urokinase-type plasminogen activator IC50 = 11.9 nM 7.92 Inhibition of uPA in presence of 75% mouse serum measured at 2 hrs 30707839
Urokinase-type plasminogen activator Ki = 15.3 nM 7.82 Inhibition of mouse uPA serine protease domain preincubated for 15 mins followed... 30707839
Urokinase-type plasminogen activator IC50 = 70.7 nM 7.15 Inhibition of uPA in presence of 75% mouse serum measured at 24 hrs 30707839
Urokinase-type plasminogen activator Ki = 340.0 nM 6.47 Inhibition of human uPA preincubated for 15 mins followed by chromogenic substra... 30707839
Unchecked Ki = 2100.0 nM 5.68 Inhibition of mouse trypsin preincubated for 15 mins followed by chromogenic sub... 30707839
Urokinase-type plasminogen activator IC50 = 3280.0 nM 5.48 Inhibition of the intrinsic peri-cellular uPA in mouse CT26 cells assessed as re... 30707839

Literature References

PubMed DOI Target Context # Activities
30707839 10.1021/acs.jmedchem.8b01908 Urokinase-type plasminogen activator 15
30707839 10.1021/acs.jmedchem.8b01908 CT26 13
30707839 10.1021/acs.jmedchem.8b01908 Unchecked 3
30707839 10.1021/acs.jmedchem.8b01908 Prothrombin 2
30707839 10.1021/acs.jmedchem.8b01908 Plasminogen 2
30707839 10.1021/acs.jmedchem.8b01908 Tissue-type plasminogen activator 2
30707839 10.1021/acs.jmedchem.8b01908 Plasma kallikrein 2
30707839 10.1021/acs.jmedchem.8b01908 ADMET 2
30707839 10.1021/acs.jmedchem.8b01908 Vitamin K-dependent protein C 1
30707839 10.1021/acs.jmedchem.8b01908 Coagulation factor XI 1
30707839 10.1021/acs.jmedchem.8b01908 Suppressor of tumorigenicity 14 protein 1

Data from ChEMBL 36 via Core Engine