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Compound Detail

CHEMBL4466883

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COc1nc(C/C=C(\C)C/C=C/C=C/[C@@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/CO)c(C)c(O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466883
Phase Preclinical
Structure Type MOL
InChI Key QLZVQOIKVLKDDU-QEHCVNHDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

579.7
MW (Da)
1.86
ALogP
11
HBA
6
HBD
171.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H45NO10
MW 579.69
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.05

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 5.6 5.6 2500.0 1
786-0
CHEMBL613102
 IC50 4.55 4.55 28000.0 1
OS-RC-2
CHEMBL2366188
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 2500.0 nM 5.6 Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... 31298537
786-0 IC50 = 28000.0 nM 4.55 Cytotoxicity against human 786-O cells assessed as reduction in cell viability m... 31298537
OS-RC-2 IC50 = 79000.0 nM 4.1 Cytotoxicity against human OS-RC2 cells assessed as reduction in cell viability ... 31298537

Literature References

PubMed DOI Target Context # Activities
31298537 10.1021/acs.jmedchem.9b00598 ACHN 2
31298537 10.1021/acs.jmedchem.9b00598 OS-RC-2 1
31298537 10.1021/acs.jmedchem.9b00598 HK-2 1
31298537 10.1021/acs.jmedchem.9b00598 786-0 1

Data from ChEMBL 36 via Core Engine