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Compound Detail

CHEMBL332054

IRCINAL
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O=CC1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332054
Name IRCINAL
Phase Preclinical
Structure Type MOL
InChI Key VGYIUIBYSYNRNZ-ZDWSRKPSSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
3.87
ALogP
4
HBA
1
HBD
43.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H38N2O2
MW 410.60
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.64

Activity Summary

EC50 2 meas. best 5.17
IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.48 6.48 330.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.17 5.17 6800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Antineuroinflammatory activity in LPS-stimulated rat neonatal microglia assessed... 20017491
Human immunodeficiency virus 1 EC50 = 6800.0 nM 5.17 Effective concentration against HIV-1 15214779
Human immunodeficiency virus 1 EC50 = 6800.0 nM 5.17 Antiviral activity against HIV1 infected in human PBMCs 15332848

Literature References

PubMed DOI Target Context # Activities
20017491 10.1021/jm900672t NON-PROTEIN TARGET 3
15332848 10.1021/np0400095 Leishmania donovani 2
15332848 10.1021/np0400095 Plasmodium falciparum 2
15332848 10.1021/np0400095 Staphylococcus aureus 2
15214779 10.1021/jm030475b Staphylococcus aureus 2
15332848 10.1021/np0400095 Human immunodeficiency virus 1 1
34923389 10.1016/j.bmc.2021.116560 L1210 1
32022559 10.1021/acs.jnatprod.9b00577 Ca-Ski 1
32022559 10.1021/acs.jnatprod.9b00577 SiHa 1
32022559 10.1021/acs.jnatprod.9b00577 HeLa 1
32022559 10.1021/acs.jnatprod.9b00577 C-33-A 1
30685527 10.1016/j.ejmech.2019.01.026 Mycobacterium tuberculosis 1
23665143 10.1016/j.bmc.2013.04.025 NON-PROTEIN TARGET 1
16872140 10.1021/np0601399 Glycogen synthase kinase-3 beta 1
15332848 10.1021/np0400095 Mycobacterium tuberculosis 1
15332848 10.1021/np0400095 Mycobacterium intracellulare 1
15332848 10.1021/np0400095 Cryptococcus neoformans 1
15332848 10.1021/np0400095 Vero 1
15214779 10.1021/jm030475b Human immunodeficiency virus 1 1
15214779 10.1021/jm030475b Mycobacterium intracellulare 1

Data from ChEMBL 36 via Core Engine