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Compound Detail

CHEMBL3319482

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CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319482
Phase Preclinical
Structure Type MOL
InChI Key ADBUEVSHEJICCM-LZNHGOJSSA-N
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
3.82
ALogP
5
HBA
4
HBD
132.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38N4O5
MW 618.73
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness 0.19

Activity Summary

IC50 21 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 8.6 6.1075 2.5 12
Unchecked
CHEMBL612545
 IC50 6.64 6.09 227.0 2
Proteasome subunit beta type-8
CHEMBL1944492
 IC50 6.24 6.24 573.0 1
Proteasome subunit beta type-5
CHEMBL1944494
 IC50 5.87 5.87 1360.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.78 5.78 1670.0 1
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 5.74 5.62 1840.0 3
Proteasome subunit beta type-9
CHEMBL1944491
 IC50 5.32 5.32 4780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 2.5 nM 8.6 Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... 25006746
Proteasome subunit beta type-8 IC50 = 25.0 nM 7.6 Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... 25006746
Proteasome subunit beta type-8 IC50 = 39.0 nM 7.41 Inhibition of LMP7 in human MOLT4 cells by ELISA 30380863
Unchecked IC50 = 227.0 nM 6.64 Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... 25006746
Proteasome subunit beta type-8 IC50 = 573.0 nM 6.24 Inhibition of LMP7 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-5 IC50 = 1360.0 nM 5.87 Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA 30380863
Proteasome Macropain subunit MB1 IC50 = 1670.0 nM 5.78 Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 1840.0 nM 5.74 Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxo... 25006746
Proteasome subunit beta type-9 IC50 = 2210.0 nM 5.66 Inhibition of LMP2 in human MOLT4 cells by ELISA 30380863
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of 20s proteasome subunit beta-5c in human RPMI8226 cells using BODIP... 25006746
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human MM.1R cells assessed as red... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit OPM2 in human OPM1 cells assessed as redu... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human OPM1 cells assessed as redu... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human INA60 cells assessed as red... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human DOX40 cells assessed as red... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human LR5 cells assessed as reduc... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human KMS12PE cells assessed as r... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human RPMI8226 cells assessed as ... 31670954
Proteasome subunit beta type-8 IC50 = 3000.0 nM 5.52 Inhibition of immunoproteasome subunit LMP7 in human MM.1S cells assessed as red... 31670954
Proteasome subunit beta type-9 IC50 = 3500.0 nM 5.46 Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC... 25006746

Literature References

PubMed DOI Target Context # Activities
25006746 10.1021/jm500716s Unchecked 14
31670954 10.1021/acs.jmedchem.9b01226 Proteasome subunit beta type-8 9
25006746 10.1021/jm500716s Proteasome subunit beta type-8 2
25006746 10.1021/jm500716s Proteasome subunit beta type-9 2
25006746 10.1021/jm500716s Proteasome subunit beta type-10 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-8 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-9 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-10 2
30380863 10.1021/acs.jmedchem.8b01201 No relevant target 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit MB1 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome component C5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-1 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-2 1

Data from ChEMBL 36 via Core Engine