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Compound Detail

CHEMBL247767

CHYMOSTATIN
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247767
Name CHYMOSTATIN
Phase Preclinical
Structure Type MOL
InChI Key MRXDGVXSWIXTQL-HYHFHBMOSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

607.7
MW (Da)
0.69
ALogP
6
HBA
8
HBD
201.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H41N7O6
MW 607.71
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.40

Activity Summary

IC50 5 meas. best 9.51
Ki 4 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.51 7.9033 0.3 3
Chymotrypsin-C
CHEMBL2386
 Ki 8.03 8.03 9.4 2
Chymase
CHEMBL4068
 IC50 8.03 7.7 9.4 2
Chymase
CHEMBL4068
 Ki 7.88 7.88 13.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.31 nM 9.51 Inhibition of chymotrypsin (unknown origin) by fluorescence assay 30015488
Unchecked IC50 = 1.1 nM 8.96 Inhibition of chymotrypsin in bovine pancreas using Suc-AAPF-AMC as substrate by... 33002682
Chymase IC50 = 9.36 nM 8.03 Inhibition of chymase (unknown origin) by fluorescence assay 30015488
Chymotrypsin-C Ki = 9.36 nM 8.03 inhibitory activity against alpha chymotrypsin from bovine pancreas. 11312927
Chymotrypsin-C Ki = 9.36 nM 8.03 In vitro inhibitory activity was determined against bovine pancreas chymotrypsin 11312928
Chymase Ki = 13.1 nM 7.88 inhibitory activity was evaluated against chymase from human heart. 11312927
Chymase Ki = 13.1 nM 7.88 In vitro inhibitory activity was determined against human heart chymase 11312928
Chymase IC50 = 43.0 nM 7.37 Inhibition of human recombinant chymase 17419055
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of alpha-chymotrypsin (unknown origin) using N-succinyl-L-phenylalani... 25245672

Literature References

PubMed DOI Target Context # Activities
11086715 10.1016/s0960-894x(00)00523-0 Chymotrypsin-C 1
11086715 10.1016/s0960-894x(00)00523-0 Neutrophil elastase 1
11086715 10.1016/s0960-894x(00)00523-0 Plasminogen 1
11312927 10.1021/jm000496v Chymase 1
11312927 10.1021/jm000496v Chymotrypsin-C 1
11312928 10.1021/jm000497n Chymase 1
11312928 10.1021/jm000497n Chymotrypsin-C 1
11312928 10.1021/jm000497n Unchecked 1
17419055 10.1016/j.bmcl.2007.03.038 Chymase 1
25245672 10.1016/j.bmc.2014.08.014 Unchecked 1
30015488 10.1021/acs.jmedchem.8b00885 Chymase 1
30015488 10.1021/acs.jmedchem.8b00885 Unchecked 1
33002682 10.1016/j.bmc.2020.115756 Unchecked 1

Data from ChEMBL 36 via Core Engine