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

CHEMBL3342751

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
COc1c(C)n(OC)c2c(c1=O)[C@@H](CCCCCc1ccccc1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342751
Phase Preclinical
Structure Type MOL
InChI Key QTWGFCPXTHDILL-IBGZPJMESA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.45
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.65
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 C23H31NO3
MW 369.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.40

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.7 7.7 20.0 1
L6
CHEMBL614793
 IC50 6.19 6.19 640.0 1
RAW264.7
CHEMBL612557
 IC50 4.96 4.725 11000.0 2
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12100.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.62 4.62 24100.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.52 4.52 30400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 20.0 nM 7.7 Antitrypanosomal activity against LacZ expressing Trypanosoma cruzi Tuluhaen C2C... 25314007
L6 IC50 = 640.0 nM 6.19 Cytotoxicity against rat L6 cells 25314007
RAW264.7 IC50 = 11000.0 nM 4.96 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells preincubated ... 36746775
Unchecked IC50 = 12100.0 nM 4.92 Antiinflammatory activity in human 293/NFkB-Luc cells assessed as inhibition of ... 36746775
Trypanosoma brucei brucei IC50 = 24100.0 nM 4.62 Antitrypanosomal activity against Trypanosoma brucei brucei NYSM bloodstream for... 25314007
Trypanosoma brucei rhodesiense IC50 = 30400.0 nM 4.52 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... 25314007
RAW264.7 IC50 = 32200.0 nM 4.49 Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell growth... 36746775

Literature References

PubMed DOI Target Context # Activities
26848627 10.1021/acs.jnatprod.5b00896 Candida albicans 10
36746775 10.1021/acs.jnatprod.2c00861 RAW264.7 4
36746775 10.1021/acs.jnatprod.2c00861 Unchecked 3
26848627 10.1021/acs.jnatprod.5b00896 Candida tropicalis 1
26848627 10.1021/acs.jnatprod.5b00896 Unchecked 1
26848627 10.1021/acs.jnatprod.5b00896 HeLa 1
26848627 10.1021/acs.jnatprod.5b00896 Staphylococcus aureus 1
26848627 10.1021/acs.jnatprod.5b00896 Pseudomonas aeruginosa 1
26848627 10.1021/acs.jnatprod.5b00896 Nakaseomyces glabratus 1
26848627 10.1021/acs.jnatprod.5b00896 Pichia kudriavzevii 1
25314007 10.1021/np5006554 Trypanosoma brucei rhodesiense 1
26848627 10.1021/acs.jnatprod.5b00896 Saccharomyces cerevisiae 1
26848627 10.1021/acs.jnatprod.5b00896 Escherichia coli 1
26848627 10.1021/acs.jnatprod.5b00896 Candida parapsilosis 1
25314007 10.1021/np5006554 Unchecked 1
25314007 10.1021/np5006554 L6 1
25314007 10.1021/np5006554 Trypanosoma cruzi 1
25314007 10.1021/np5006554 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine