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Compound Detail

CHEMBL3319481

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COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319481
Phase Preclinical
Structure Type MOL
InChI Key UHNYITHLNFUAIN-VTNASVEKSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
1.37
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.28
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 C31H46N4O7
MW 586.73
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness -0.35

Activity Summary

IC50 10 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 8.18 7.77 6.6 2
Unchecked
CHEMBL612545
 IC50 6.54 5.7075 287.0 4
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 6.52 6.475 300.0 2
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 6.39 6.22 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 6.6 nM 8.18 Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... 25006746
Proteasome subunit beta type-8 IC50 = 44.0 nM 7.36 Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC... 25006746
Unchecked IC50 = 287.0 nM 6.54 Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... 25006746
Proteasome subunit beta type-9 IC50 = 300.0 nM 6.52 Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxo... 25006746
Proteasome subunit beta type-9 IC50 = 370.0 nM 6.43 Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC... 25006746
Proteasome subunit beta type-10 IC50 = 410.0 nM 6.39 Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxo... 25006746
Proteasome subunit beta type-10 IC50 = 900.0 nM 6.05 Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-ep... 25006746
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of 20s proteasome subunit beta-2c in human Raji cells using BODIPY- e... 25006746
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of 20s proteasome subunit beta-5c in human RPMI8226 cells using BODIP... 25006746
Unchecked IC50 = 4900.0 nM 5.31 Inhibition of 20s proteasome subunit beta-2c in human RPMI8226 cells using BODIP... 25006746

Literature References

PubMed DOI Target Context # Activities
25006746 10.1021/jm500716s Unchecked 14
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

Data from ChEMBL 36 via Core Engine