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Compound Detail

CHEMBL612054

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Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@H]34)C5)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612054
Phase Preclinical
Structure Type MOL
InChI Key AMSNINGPDSUBHZ-FEPATLFLSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
6.56
ALogP
5
HBA
3
HBD
75.6
PSA (Ų)
0.29
QED
2
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 C36H44N4O2
MW 564.77
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 2.19

Activity Summary

IC50 7 meas. best 7.96
EC50 3 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.96 7.905 11.0 2
Mycobacterium intracellulare
CHEMBL612640
 IC50 6.75 6.75 177.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.23 5.9467 590.0 3
Cryptococcus neoformans
CHEMBL365
 IC50 5.45 5.45 3546.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.32 5.32 4800.0 1
Candida albicans
CHEMBL366
 IC50 5.21 5.21 6205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 19833520
Plasmodium falciparum IC50 = 14.0 nM 7.85 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 19833520
Mycobacterium intracellulare IC50 = 177.0 nM 6.75 Antibacterial activity against Mycobacterium intracellular by alamar blue assay 19833520
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antineuroinflammatory activity in LPS-stimulated rat neonatal microglia assessed... 20017491
Human immunodeficiency virus 1 EC50 = 590.0 nM 6.23 Effective concentration against HIV-1 15214779
Human immunodeficiency virus 1 EC50 = 590.0 nM 6.23 Antiviral activity against HIV1 infected in human PBMCs 15332848
Cryptococcus neoformans IC50 = 3546.0 nM 5.45 Antifungal activity against Cryptococcus neoformans by modified NCCLS method 19833520
Human immunodeficiency virus 1 EC50 = 4200.0 nM 5.38 Antiviral activity against HIV1 in human PBM cells 12828469
Glycogen synthase kinase-3 beta IC50 = 4800.0 nM 5.32 Inhibition of human recombinant GSKbeta 17708655
Candida albicans IC50 = 6205.0 nM 5.21 Antifungal activity against Candida albicans by modified NCCLS method 19833520

Literature References

PubMed DOI Target Context # Activities
20017491 10.1021/jm900672t Plasmodium berghei 6
18598080 10.1021/np800163u Plasmodium berghei 6
15214779 10.1021/jm030475b Staphylococcus aureus 4
18598080 10.1021/np800163u Candida albicans 3
20017491 10.1021/jm900672t NON-PROTEIN TARGET 3
18598080 10.1021/np800163u Staphylococcus aureus 3
18598080 10.1021/np800163u Mycobacterium intracellulare 3
20017491 10.1021/jm900672t Unchecked 3
18598080 10.1021/np800163u Cryptococcus neoformans 3
17708655 10.1021/np060092r Glycogen synthase kinase-3 beta 2
15214779 10.1021/jm030475b Rattus norvegicus 2
12828469 10.1021/np020592u Plasmodium falciparum 2
12828469 10.1021/np020592u Leishmania donovani 2
18598080 10.1021/np800163u Leishmania donovani 2
18598080 10.1021/np800163u Plasmodium falciparum 2
16872140 10.1021/np0601399 Glycogen synthase kinase-3 beta 2
16872140 10.1021/np0601399 Plasmodium falciparum 2
15214779 10.1021/jm030475b Mycobacterium intracellulare 2
15332848 10.1021/np0400095 Plasmodium falciparum 2
15332848 10.1021/np0400095 Leishmania donovani 2

Data from ChEMBL 36 via Core Engine