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Compound Detail

CHEMBL2337841

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C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337841
Phase Preclinical
Structure Type MOL
InChI Key ITNPUMWFZSSQHR-OURKOHGDSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1089.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H80N8O11
MW 1089.34

Activity Summary

IC50 5 meas. best 6.6
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 Ki 7.0 6.75 101.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 6.6 6.47 252.0 2
Proteasome Macropain subunit
CHEMBL3492
 IC50 6.06 6.06 867.0 1
Proteasome component C5
CHEMBL4208
 IC50 5.34 5.05 4577.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 19.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 Ki = 101.0 nM 7.0 Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s pr... 23540790
Proteasome Macropain subunit MB1 IC50 = 252.0 nM 6.6 Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 ... 23540790
Proteasome Macropain subunit MB1 Ki = 316.0 nM 6.5 Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s pr... 23540790
Proteasome Macropain subunit MB1 IC50 = 460.0 nM 6.34 Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome be... 23540790
Proteasome Macropain subunit IC50 = 867.0 nM 6.06 Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 ... 23540790
Proteasome component C5 IC50 = 4577.0 nM 5.34 Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subu... 23540790
Proteasome component C5 IC50 = 17300.0 nM 4.76 Inhibition of postacid activity of 20s proteasome beta-1 subunit in HEK293 cells... 23540790

Literature References

PubMed DOI Target Context # Activities
23540790 10.1021/jm4002007 Proteasome Macropain subunit MB1 4
23540790 10.1021/jm4002007 Proteasome component C5 2
23540790 10.1021/jm4002007 No relevant target 1
23540790 10.1021/jm4002007 Cathepsin B 1
23540790 10.1021/jm4002007 Calpain-1 catalytic subunit 1
23540790 10.1021/jm4002007 Proteasome Macropain subunit 1

Data from ChEMBL 36 via Core Engine