Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4171739

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(/C=N/O)[C@]1(OC)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171739
Phase Preclinical
Structure Type MOL
InChI Key HGOCAVZPSXRMSN-XRWLQZSQSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
4.96
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.14
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H35NO5
MW 441.57
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.38

Activity Summary

IC50 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 5.51 5.51 3100.0 1
HepG2
CHEMBL395
 IC50 5.23 5.23 5900.0 1
SGC-7901
CHEMBL614909
 IC50 4.77 4.77 17000.0 1
786-0
CHEMBL613102
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 3100.0 nM 5.51 Cytotoxicity against human ACHN cells after 72 hrs by CCK8 assay 29786436
HepG2 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HepG2 cells after 6 days by MTT assay 29786436
SGC-7901 IC50 = 17000.0 nM 4.77 Cytotoxicity against human SGC7901 cells after 6 days by MTT assay 29786436
786-0 IC50 = 27000.0 nM 4.57 Cytotoxicity against human 786-O cells after 72 hrs by CCK8 assay 29786436

Literature References

PubMed DOI Target Context # Activities
29786436 10.1021/acs.jnatprod.8b00015 ACHN 40
29786436 10.1021/acs.jnatprod.8b00015 786-0 1
29786436 10.1021/acs.jnatprod.8b00015 OS-RC-2 1
29786436 10.1021/acs.jnatprod.8b00015 HepG2 1
29786436 10.1021/acs.jnatprod.8b00015 SGC-7901 1
29786436 10.1021/acs.jnatprod.8b00015 Escherichia coli 1
29786436 10.1021/acs.jnatprod.8b00015 Staphylococcus aureus 1
29786436 10.1021/acs.jnatprod.8b00015 Erysipelothrix rhusiopathiae 1
29786436 10.1021/acs.jnatprod.8b00015 Pasteurella multocida 1

Data from ChEMBL 36 via Core Engine