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Compound Detail

CHEMBL3621396

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C=C(C)CC[C@H](OC(C)=O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621396
Phase Preclinical
Structure Type MOL
InChI Key NMUUOBFIFBBGOE-DNUAJFIVSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.74
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24O5
MW 320.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.51

Activity Summary

IC50 8 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.33 5.085 4630.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.31 4880.0 1
HL-60
CHEMBL383
 IC50 5.14 5.14 7310.0 1
HCT-116
CHEMBL394
 IC50 5.07 5.07 8530.0 1
A549
CHEMBL392
 IC50 4.96 4.96 10970.0 1
MCF7
CHEMBL387
 IC50 4.92 4.92 12020.0 1
SMMC-7721
CHEMBL613831
 IC50 4.61 4.61 24780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4630.0 nM 5.33 Anti-inflammatory activity against LPS-induced mouse RAW264.7 cells assessed as ... 26280922
NON-PROTEIN TARGET IC50 = 4880.0 nM 5.31 Cytotoxicity against human QGY7701 cells assessed as growth inhibition incubated... 26280922
HL-60 IC50 = 7310.0 nM 5.14 Cytotoxicity against human HL60 cells assessed as growth inhibition incubated fo... 26280922
HCT-116 IC50 = 8530.0 nM 5.07 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 26280922
A549 IC50 = 10970.0 nM 4.96 Cytotoxicity against human A549 cells assessed as growth inhibition incubated fo... 26280922
MCF7 IC50 = 12020.0 nM 4.92 Cytotoxicity against human MCF7 cells assessed as growth inhibition incubated fo... 26280922
RAW264.7 IC50 = 14380.0 nM 4.84 Cytotoxicity against LPS-induced mouse RAW264.7 cells incubated for 18 hrs by MT... 26280922
SMMC-7721 IC50 = 24780.0 nM 4.61 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