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Compound Detail

CHEMBL453539

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453539
Phase Preclinical
Structure Type BOTH
InChI Key QQBRBPSSMDPLLA-GECFALDLSA-N
7
Targets
17
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1513.8
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C67H104N18O18S2
MW 1513.81

Activity Summary

Ki 17 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.85 9.9067 0.0 3
Serine protease 1
CHEMBL209
 Ki 10.52 10.52 0.0 1
Trypsin
CHEMBL2095204
 Ki 10.0 10.0 0.1 1
Serine protease 1
CHEMBL3769
 Ki 10.0 8.88 0.1 4
Cathepsin G
CHEMBL4071
 Ki 9.82 7.98 0.1 2
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 6.7 6.7 200.0 1
Trypsin-3
CHEMBL4551
 Ki 5.3 5.3 4960.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 9.9 10'10M Bos taurus
Ka 4.9 10'6/M Bos taurus
Ka 5.2 10'6/M Bos taurus
Ka 5.7 10'6/M -
Ka 570.0 nM -
Ka 1.1 10'10/M Bos taurus
Ka 5.2 10'6/M Bos taurus
T1/2 7.25 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.014 nM 10.85 Inhibition of bovine trypsin using Boc-QAR-pNA as substrate preincubated for 3 h... 29605997
Unchecked Ki = 0.017 nM 10.77 Inhibition of bovine trypsin pre-incubated for 60 mins before tos-GPR-AMC substr... 30520638
Serine protease 1 Ki = 0.03 nM 10.52 Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured eve... 29936356
Trypsin Ki = 0.1 nM 10.0 Inhibition of trypsin (unknown origin) 26393374
Serine protease 1 Ki = 0.1 nM 10.0 Inhibition of bovine beta-trypsin type-3 using L-BAPNA as substrate preincubated... 27977181
Cathepsin G Ki = 0.15 nM 9.82 Inhibition of cathepsin G 19362846
Serine protease 1 Ki = 1.0 nM 9.0 Inhibition of bovine beta-trypsin using N-t-Boc Gln-Ala-Arg-AMC as substrate pre... 27977181
Serine protease 1 Ki = 2.35 nM 8.63 Inhibition of bovine beta-trypsin using BAPNA as substrate preincubated for 15 m... 27977181
Unchecked Ki = 8.0 nM 8.1 Inhibition of bovine trypsin using benzoyl-L-arginine p-nitroanilide as substrat... 23988198
Serine protease 1 Ki = 13.0 nM 7.89 Inhibition of bovine beta-trypsin 27977181
Suppressor of tumorigenicity 14 protein Ki = 200.0 nM 6.7 Inhibition of recombinant human matriptase catalytic domain pre-incubated for 60... 30520638
Cathepsin G Ki = 730.0 nM 6.14 Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins 28045523
Trypsin-3 Ki = 4960.0 nM 5.3 Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as subst... 29936356

Literature References

PubMed DOI Target Context # Activities
23988198 10.1021/jm4005362 Mus musculus 22
27977181 10.1021/acs.jmedchem.6b01011 Serine protease 1 5
19362846 10.1016/j.bmc.2009.03.045 Cathepsin G 4
29605997 10.1021/acs.jmedchem.8b00170 Melanocortin receptor 4 3
34162205 10.1021/acs.jmedchem.1c00158 Kappa-type opioid receptor 3
26807864 10.1016/j.ejmech.2016.01.006 Unchecked 3
29605997 10.1021/acs.jmedchem.8b00170 Unchecked 2
29936356 10.1016/j.ejmech.2018.06.029 Serine protease 1 2
30520638 10.1021/acs.jmedchem.8b01139 Trypsin 2
29605997 10.1021/acs.jmedchem.8b00170 Melanocortin receptor 3 2
29605997 10.1021/acs.jmedchem.8b00170 Melanocyte-stimulating hormone receptor 2
27977181 10.1021/acs.jmedchem.6b01011 No relevant target 2
27977181 10.1021/acs.jmedchem.6b01011 Mus musculus 2
23988198 10.1021/jm4005362 NON-PROTEIN TARGET 2
21036622 10.1016/j.bmc.2010.10.014 Unchecked 2
27977181 10.1021/acs.jmedchem.6b01011 HeLa 1
26393374 10.1021/acs.jmedchem.5b01148 Trypsin 1
19362846 10.1016/j.bmc.2009.03.045 Chymotrypsinogen A 1
18448341 10.1016/j.bmc.2008.03.075 ADMET 1
18448341 10.1016/j.bmc.2008.03.075 Unchecked 1

Data from ChEMBL 36 via Core Engine