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Compound Detail

CHEMBL4517191

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

Basic Information

ChEMBL ID CHEMBL4517191
Phase Preclinical
Structure Type MOL
InChI Key WFEFGXNOSOLREF-CFLFHXAXSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.07
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H35NO4
MW 401.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.71

Activity Summary

IC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 5.39 5.175 4100.0 2
OS-RC-2
CHEMBL2366188
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 4100.0 nM 5.39 Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... 31298537
OS-RC-2 IC50 = 11000.0 nM 4.96 Cytotoxicity against human OS-RC2 cells assessed as reduction in cell viability ... 31298537
ACHN IC50 = 11000.0 nM 4.96 Cytotoxicity against human ACHN cells harboring shPRDX1 gene assessed as reducti... 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 786-0 1
31298537 10.1021/acs.jmedchem.9b00598 HK-2 1

Data from ChEMBL 36 via Core Engine