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Compound Detail

CHEMBL344417

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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@H](C)[C@@H](C)[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344417
Phase Preclinical
Structure Type MOL
InChI Key YPUTYHJWWMYIGF-FMTVUPSXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.30
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H28O5
MW 372.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.88

Activity Summary

EC50 1 meas. best 6.7
IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 6.7 6.7 200.0 1
CEM-SS
CHEMBL614548
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 200.0 nM 6.7 Using the XTT assay for cell viability, effective concentration to protect human... 8893846
CEM-SS IC50 = 5200.0 nM 5.28 Using the XTT assay for cell viability, inhibitory concentration to protect huma... 8893846

Literature References

PubMed DOI Target Context # Activities
8893846 10.1021/jm9602827 CEM-SS 2
8893846 10.1021/jm9602827 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine