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Compound Detail

CHEMBL2337360

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COc1cc2c(c3c1C(=O)C[C@@H](c1ccc(O)cc1)O3)CC(C(C)(C)O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337360
Phase Preclinical
Structure Type MOL
InChI Key FWTSPMKFNWEBKW-BUSXIPJBSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.18
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O6
MW 370.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.25

Activity Summary

IC50 4 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.06 4.06 87370.0 1
HT-29
CHEMBL384
 IC50 4.04 4.04 90520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 87370.0 nM 4.06 Antioxidant activity assessed as concentration required for 50 % inhibition of m... 23434138
HT-29 IC50 = 90520.0 nM 4.04 Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay 23434138

Literature References

PubMed DOI Target Context # Activities
23434138 10.1016/j.bmc.2013.01.026 HT-29 1
23434138 10.1016/j.bmc.2013.01.026 PC-3 1
23434138 10.1016/j.bmc.2013.01.026 MCF7 1
23434138 10.1016/j.bmc.2013.01.026 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine