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Compound Detail

CHEMBL4290778

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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](COCc1ccccc1)C(=O)OCc1ccccc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290778
Phase Preclinical
Structure Type MOL
InChI Key PGTDWVFHKGDQFC-KLSDWBHSSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
3.16
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N2O7
MW 538.64
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.08

Activity Summary

IC50 8 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.51 8.51 3.1 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 8.04 8.04 9.1 1
Unchecked
CHEMBL612545
 IC50 7.61 7.61 24.5 1
RPMI-8226
CHEMBL614882
 IC50 7.39 7.39 41.0 1
MDA-MB-231
CHEMBL400
 IC50 7.13 7.13 74.0 1
MCF7
CHEMBL387
 IC50 6.38 6.38 416.0 1
Proteasome Macropain subunit
CHEMBL3492
 IC50 5.81 5.81 1558.0 1
Proteasome subunit beta type-1
CHEMBL4295578
 IC50 4.75 4.75 17750.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2683 hr Homo sapiens
T1/2 0.072 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 3.1 nM 8.51 Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc... 30165344
Proteasome subunit beta type-8 IC50 = 9.1 nM 8.04 Inhibition of human immunoproteasome beta5 subunit using Suc-RLR-AMC as substrat... 30165344
Unchecked IC50 = 24.5 nM 7.61 Inhibition of yeast 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate... 30165344
RPMI-8226 IC50 = 41.0 nM 7.39 Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay 30165344
MDA-MB-231 IC50 = 74.0 nM 7.13 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 30165344
MCF7 IC50 = 416.0 nM 6.38 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 30165344
Proteasome Macropain subunit IC50 = 1558.0 nM 5.81 Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc... 30165344
Proteasome subunit beta type-1 IC50 = 17750.0 nM 4.75 Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pre... 30165344

Literature References

PubMed DOI Target Context # Activities
30165344 10.1016/j.ejmech.2018.08.052 Proteasome Macropain subunit MB1 2
30165344 10.1016/j.ejmech.2018.08.052 No relevant target 2
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 MCF7 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
30165344 10.1016/j.ejmech.2018.08.052 ADMET 1

Data from ChEMBL 36 via Core Engine