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Compound Detail

CHEMBL3299037

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O[C@@H]1CC[C@@]23C[C@]45CN6CCCC/C=C\CC[C@](O)(C=C(c7nccc8c7[nH]c7ccccc78)[C@@H]4CC6)[C@@H]5N2CC[C@@H]1O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299037
Phase Preclinical
Structure Type MOL
InChI Key BKEROKGINJVXMS-WKFOMSDBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

580.8
MW (Da)
5.39
ALogP
6
HBA
3
HBD
84.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H44N4O3
MW 580.77
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 2.29

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1
HeLa
CHEMBL399
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 340.0 nM 6.47 Inhibition of chymotrypsin-like activity of rat liver proteasome using fluorogen... 24902064
HeLa IC50 = 16000.0 nM 4.8 Cytotoxicity against human HeLa cells after 3 days by MTT assay 24902064

Literature References

PubMed DOI Target Context # Activities
24902064 10.1021/np500290a HeLa 1
24902064 10.1021/np500290a Unchecked 1
24902064 10.1021/np500290a Macrophage 1

Data from ChEMBL 36 via Core Engine