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Compound Detail

CHEMBL458034

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC)[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458034
Phase Preclinical
Structure Type MOL
InChI Key TVGDMYCAOBDLQI-VCGCKCOWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
3.63
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O10
MW 516.54
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.13

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.71 4.71 19400.0 1
P388
CHEMBL389
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 19400.0 nM 4.71 Cytotoxicity against mouse P388 cells 7673931
HT-29 IC50 = 19400.0 nM 4.71 Cytotoxicity against human HT-29 cells 7673931

Literature References

PubMed DOI Target Context # Activities
7673931 10.1021/np50120a008 P388 1
7673931 10.1021/np50120a008 A549 1
7673931 10.1021/np50120a008 HT-29 1

Data from ChEMBL 36 via Core Engine