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Compound Detail

CHEMBL4293877

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CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293877
Phase Preclinical
Structure Type MOL
InChI Key YREKTTIVMIRGOJ-RKFFNLMFSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.60
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N2O6
MW 460.57
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.15

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.15 8.15 7.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 7.73 7.73 18.6 1
Unchecked
CHEMBL612545
 IC50 7.43 7.43 36.8 1
RPMI-8226
CHEMBL614882
 IC50 6.72 6.72 191.0 1
MDA-MB-231
CHEMBL400
 IC50 6.54 6.54 287.0 1
Proteasome Macropain subunit
CHEMBL3492
 IC50 5.84 5.84 1430.0 1
MCF7
CHEMBL387
 IC50 5.73 5.73 1853.0 1
Proteasome subunit beta type-1
CHEMBL4295578
 IC50 5.61 5.61 2482.0 1
Proteasome subunit beta type-2
CHEMBL4295577
 IC50 4.58 4.58 26080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 7.0 nM 8.15 Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc... 30165344
Proteasome subunit beta type-8 IC50 = 18.6 nM 7.73 Inhibition of human immunoproteasome beta5 subunit using Suc-RLR-AMC as substrat... 30165344
Unchecked IC50 = 36.8 nM 7.43 Inhibition of yeast 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate... 30165344
RPMI-8226 IC50 = 191.0 nM 6.72 Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay 30165344
MDA-MB-231 IC50 = 287.0 nM 6.54 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 30165344
Proteasome Macropain subunit IC50 = 1430.0 nM 5.84 Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc... 30165344
MCF7 IC50 = 1853.0 nM 5.73 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 30165344
Proteasome subunit beta type-1 IC50 = 2482.0 nM 5.61 Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pre... 30165344
Proteasome subunit beta type-2 IC50 = 26080.0 nM 4.58 Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate ... 30165344

Literature References

PubMed DOI Target Context # Activities
30165344 10.1016/j.ejmech.2018.08.052 Proteasome Macropain subunit MB1 3
30165344 10.1016/j.ejmech.2018.08.052 Jurkat 2
30165344 10.1016/j.ejmech.2018.08.052 MCF7 1
30165344 10.1016/j.ejmech.2018.08.052 Unchecked 1
30165344 10.1016/j.ejmech.2018.08.052 Proteasome subunit beta type-2 1
30165344 10.1016/j.ejmech.2018.08.052 Proteasome subunit beta type-1 1
30165344 10.1016/j.ejmech.2018.08.052 MDA-MB-231 1
30165344 10.1016/j.ejmech.2018.08.052 RPMI-8226 1
30165344 10.1016/j.ejmech.2018.08.052 Proteasome Macropain subunit 1
30165344 10.1016/j.ejmech.2018.08.052 Proteasome subunit beta type-8 1

Data from ChEMBL 36 via Core Engine