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Compound Detail

CHEMBL4566346

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CC[C@@H](CO)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566346
Phase Preclinical
Structure Type MOL
InChI Key UFMJXENGSMEAQT-FINCRXTOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
0.67
ALogP
7
HBA
1
HBD
101.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.31

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.7 8.7 2.0 1
NIH3T3
CHEMBL614822
 IC50 8.0 8.0 10.0 1
MDCK
CHEMBL614068
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2.0 nM 8.7 Cytotoxicity against human HeLa cells assessed as decrease in cell viability 31121546
NIH3T3 IC50 = 10.0 nM 8.0 Cytotoxicity against mouse NIH/3T3 cells assessed as decrease in cell viability 31121546
MDCK IC50 = 270.0 nM 6.57 Cytotoxicity against MDCK cells assessed as decrease in cell viability 31121546

Literature References

PubMed DOI Target Context # Activities
31121546 10.1016/j.ejmech.2019.05.032 HeLa 1
31121546 10.1016/j.ejmech.2019.05.032 MDCK 1
31121546 10.1016/j.ejmech.2019.05.032 Jurkat 1
31121546 10.1016/j.ejmech.2019.05.032 NIH3T3 1

Data from ChEMBL 36 via Core Engine