Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3622081

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1C(=O)O[C@H]2C[C@](C)(C(=O)CC(=O)CC)C(=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622081
Phase Preclinical
Structure Type MOL
InChI Key QIEUQKALAWSPLL-ZIBATOQPSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
1.39
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.44
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 C15H18O5
MW 278.30
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.17

Activity Summary

IC50 8 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.16 4.745 6990.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.86 4.86 13700.0 1
HL-60
CHEMBL383
 IC50 4.78 4.78 16450.0 1
HCT-116
CHEMBL394
 IC50 4.68 4.68 21010.0 1
A549
CHEMBL392
 IC50 4.66 4.66 21930.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 27230.0 1
SMMC-7721
CHEMBL613831
 IC50 4.31 4.31 48610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6990.0 nM 5.16 Anti-inflammatory activity against LPS-induced mouse RAW264.7 cells assessed as ... 26280922
NON-PROTEIN TARGET IC50 = 13700.0 nM 4.86 Cytotoxicity against human QGY7701 cells assessed as growth inhibition incubated... 26280922
HL-60 IC50 = 16450.0 nM 4.78 Cytotoxicity against human HL60 cells assessed as growth inhibition incubated fo... 26280922
HCT-116 IC50 = 21010.0 nM 4.68 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 26280922
A549 IC50 = 21930.0 nM 4.66 Cytotoxicity against human A549 cells assessed as growth inhibition incubated fo... 26280922
MCF7 IC50 = 27230.0 nM 4.57 Cytotoxicity against human MCF7 cells assessed as growth inhibition incubated fo... 26280922
RAW264.7 IC50 = 47240.0 nM 4.33 Cytotoxicity against LPS-induced mouse RAW264.7 cells incubated for 18 hrs by MT... 26280922
SMMC-7721 IC50 = 48610.0 nM 4.31 Cytotoxicity against human SMMC7721 cells assessed as growth inhibition incubate... 26280922

Literature References

PubMed DOI Target Context # Activities
26280922 10.1016/j.ejmech.2015.07.051 RAW264.7 2
26280922 10.1016/j.ejmech.2015.07.051 NON-PROTEIN TARGET 1
26280922 10.1016/j.ejmech.2015.07.051 HL-60 1
26280922 10.1016/j.ejmech.2015.07.051 HCT-116 1
26280922 10.1016/j.ejmech.2015.07.051 A549 1
26280922 10.1016/j.ejmech.2015.07.051 SMMC-7721 1
26280922 10.1016/j.ejmech.2015.07.051 MCF7 1

Data from ChEMBL 36 via Core Engine