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Compound Detail

CHEMBL3092612

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COC(=O)C[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092612
Phase Preclinical
Structure Type MOL
InChI Key VHQHZJZEZIDPLM-LVLWZLKYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
0.29
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO6
MW 325.36
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.59

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 500.0 nM 6.3 Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by l... 24269479

Literature References

PubMed DOI Target Context # Activities
24269479 10.1016/j.bmcl.2013.09.066 Proteasome Macropain subunit MB1 2

Data from ChEMBL 36 via Core Engine