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Compound Detail

CHEMBL3735263

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CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735263
Phase Preclinical
Structure Type BOTH
InChI Key OHKHDWZCCRSLRV-GAHVENFSSA-N
7
Targets
12
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1260.6
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H85N17O11S2
MW 1260.56

Activity Summary

Ki 11 meas. best 8.0
Kd 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasma kallikrein
CHEMBL2000
 Kd 8.52 8.52 3.0 1
Plasma kallikrein
CHEMBL2000
 Ki 8.0 7.48 9.9 5
Plasma kallikrein
CHEMBL1250359
 Ki 7.3 7.3 50.0 1
Kallikrein-1
CHEMBL2319
 Ki 6.08 6.08 833.0 1
Plasminogen
CHEMBL1075299
 Ki 5.43 5.43 3670.0 1
Coagulation factor XI
CHEMBL2820
 Ki 5.18 5.18 6630.0 1
Plasminogen
CHEMBL1801
 Ki 5.01 5.01 9800.0 1
Serine protease 1
CHEMBL3769
 Ki 4.13 4.13 73400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasma kallikrein Kd = 3.04 nM 8.52 Binding affinity to human plasma kallikrein by surface plasmon resonance assay 26536069
Plasma kallikrein Ki = 9.93 nM 8.0 Inhibition of human wild-type plasma kallikrein catalytic domain after 15 mins u... 26536069
Plasma kallikrein Ki = 14.0 nM 7.85 Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa... 26536069
Plasma kallikrein Ki = 31.9 nM 7.5 Inhibition of human plasma kallikrein catalytic domain E217A mutant after 15 min... 26536069
Plasma kallikrein Ki = 50.0 nM 7.3 Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa... 26536069
Plasma kallikrein Ki = 53.6 nM 7.27 Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins... 26536069
Plasma kallikrein Ki = 166.0 nM 6.78 Inhibition of human plasma kallikrein catalytic domain E217R mutant after 15 min... 26536069
Kallikrein-1 Ki = 833.0 nM 6.08 Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as subst... 26536069
Plasminogen Ki = 3670.0 nM 5.43 Inhibition of mouse plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide a... 26536069
Coagulation factor XI Ki = 6630.0 nM 5.18 Inhibition of human coagulation factor 11a after 15 mins 26536069
Plasminogen Ki = 9800.0 nM 5.01 Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide a... 26536069
Serine protease 1 Ki = 73400.0 nM 4.13 Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p... 26536069

Literature References

PubMed DOI Target Context # Activities
26536069 10.1021/acs.jmedchem.5b01128 Plasma kallikrein 9
26536069 10.1021/acs.jmedchem.5b01128 Plasminogen 3
26536069 10.1021/acs.jmedchem.5b01128 Urokinase-type plasminogen activator 2
26536069 10.1021/acs.jmedchem.5b01128 Prothrombin 2
26536069 10.1021/acs.jmedchem.5b01128 Tissue-type plasminogen activator 2
26536069 10.1021/acs.jmedchem.5b01128 Serine protease 1 1
26536069 10.1021/acs.jmedchem.5b01128 Coagulation factor XI 1
26536069 10.1021/acs.jmedchem.5b01128 Kallikrein-1 1
26536069 10.1021/acs.jmedchem.5b01128 Vitamin K-dependent protein C 1
26536069 10.1021/acs.jmedchem.5b01128 Suppressor of tumorigenicity 14 protein 1
26536069 10.1021/acs.jmedchem.5b01128 Plasma 1

Data from ChEMBL 36 via Core Engine