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Compound Detail

CHEMBL4279183

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CCCOc1ccc(C(c2oc(C)cc(=O)c2O)c2oc(C)cc(=O)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279183
Phase Preclinical
Structure Type MOL
InChI Key PESSYBNCGCYSIU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.59
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O7
MW 398.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 4.58 4.58 26600.0 1
U-87 MG
CHEMBL614247
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 26600.0 nM 4.58 Antiproliferative activity against human HT1080 cells by MTT assay 30108937
U-87 MG IC50 = 29500.0 nM 4.53 Antiproliferative activity against human U87 cells by MTT assay 30108937

Literature References

PubMed DOI Target Context # Activities
30108937 10.1039/C7MD00551B U-87 MG 1
30108937 10.1039/C7MD00551B HT-1080 1
30108937 10.1039/C7MD00551B Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine