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Compound Detail

CHEMBL3622079

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C=C1C(=O)O[C@H]2C[C@@]3(C)C(=O)[C@@H]([C@@H]12)[C@](O)(CC)C[C@@H]3OCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622079
Phase Preclinical
Structure Type MOL
InChI Key IOAZOGQMVHCDKD-KUEHYUKNSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
1.21
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.48
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 C17H24O6
MW 324.37
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.28

Activity Summary

IC50 8 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.17 4.935 6700.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.11 7750.0 1
HL-60
CHEMBL383
 IC50 5.03 5.03 9370.0 1
HCT-116
CHEMBL394
 IC50 4.84 4.84 14480.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16440.0 1
A549
CHEMBL392
 IC50 4.77 4.77 17040.0 1
SMMC-7721
CHEMBL613831
 IC50 4.5 4.5 31690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6700.0 nM 5.17 Anti-inflammatory activity against LPS-induced mouse RAW264.7 cells assessed as ... 26280922
NON-PROTEIN TARGET IC50 = 7750.0 nM 5.11 Cytotoxicity against human QGY7701 cells assessed as growth inhibition incubated... 26280922
HL-60 IC50 = 9370.0 nM 5.03 Cytotoxicity against human HL60 cells assessed as growth inhibition incubated fo... 26280922
HCT-116 IC50 = 14480.0 nM 4.84 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 26280922
MCF7 IC50 = 16440.0 nM 4.78 Cytotoxicity against human MCF7 cells assessed as growth inhibition incubated fo... 26280922
A549 IC50 = 17040.0 nM 4.77 Cytotoxicity against human A549 cells assessed as growth inhibition incubated fo... 26280922
RAW264.7 IC50 = 20100.0 nM 4.7 Cytotoxicity against LPS-induced mouse RAW264.7 cells incubated for 18 hrs by MT... 26280922
SMMC-7721 IC50 = 31690.0 nM 4.5 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