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Compound Detail

CHEMBL4469708

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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469708
Phase Preclinical
Structure Type MOL
InChI Key QYHGMGDOCMRLJA-BLHRCBQISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
2.89
ALogP
10
HBA
5
HBD
151.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H45NO9
MW 563.69
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.02

Activity Summary

IC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 6.51 6.51 310.0 1
786-0
CHEMBL613102
 IC50 6.0 6.0 990.0 1
OS-RC-2
CHEMBL2366188
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 310.0 nM 6.51 Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... 31298537
786-0 IC50 = 990.0 nM 6.0 Cytotoxicity against human 786-O cells assessed as reduction in cell viability m... 31298537
OS-RC-2 IC50 = 2600.0 nM 5.58 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