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Compound Detail

CHEMBL2063315

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CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063315
Phase Preclinical
Structure Type MOL
InChI Key IBBDAUYSGUOKOX-PUEHEKDZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
0.92
ALogP
8
HBA
4
HBD
145.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H44N2O8
MW 512.64
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 1.05

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40.0 nM 7.4 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 22705020
Unchecked IC50 = 500.0 nM 6.3 Inhibition of LPS-stimulated NFkappaB activation transfected in mouse RAW264.7 c... 22705020

Literature References

PubMed DOI Target Context # Activities
22705020 10.1016/j.bmc.2012.05.043 Unchecked 1
22705020 10.1016/j.bmc.2012.05.043 RAW264.7 1
22705020 10.1016/j.bmc.2012.05.043 HCT-116 1

Data from ChEMBL 36 via Core Engine