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Compound Detail

CHEMBL4210154

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COc1ccc(C[C@@H]2COc3cc(OC)c(C)c(O)c3C2=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210154
Phase Preclinical
Structure Type MOL
InChI Key CSRHPQPWJUWOAK-GFCCVEGCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.86
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O6
MW 344.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.58

Activity Summary

IC50 3 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.29 6.29 510.0 1
Lu1
CHEMBL613290
 IC50 6.29 6.29 510.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 510.0 nM 6.29 Cytotoxicity against human SK-MEL-2 cells by SRB assay 29074256
KB IC50 = 510.0 nM 6.29 Cytotoxicity against human KB cells by SRB assay 29074256
Lu1 IC50 = 510.0 nM 6.29 Cytotoxicity against human Lu1 cells by SRB assay 29074256

Literature References

PubMed DOI Target Context # Activities
29074256 10.1016/j.bmcl.2017.10.026 SK-MEL-2 1
29074256 10.1016/j.bmcl.2017.10.026 KB 1
29074256 10.1016/j.bmcl.2017.10.026 Lu1 1

Data from ChEMBL 36 via Core Engine