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Compound Detail

CHEMBL512770

ISONEOCRYPTOLEPINE HYDROCHLORIDE
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C[n+]1cc2[nH]c3ccccc3c2c2ccccc21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512770
Name ISONEOCRYPTOLEPINE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key JATZPRAJAWVOQA-UHFFFAOYSA-N
Parent Compound CHEMBL598180
Active Moiety CHEMBL598180
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
3.30
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN2
MW 268.75
Aromatic Rings 4
Heavy Atoms 18
NP-Likeness 0.84

Activity Summary

IC50 13 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.64 6.64 230.0 2
L6
CHEMBL614793
 IC50 5.37 5.37 4320.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.19 5.19 6480.0 2
Unchecked
CHEMBL612545
 IC50 4.73 4.73 18800.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.68 4.68 21000.0 2
Leishmania donovani
CHEMBL367
 IC50 4.12 4.12 75400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 15921407
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19781948
L6 IC50 = 4320.0 nM 5.37 Cytotoxicity against rat L6 cells 15921407
L6 IC50 = 4320.0 nM 5.37 Toxicity against rat L6 cells 19781948
Trypanosoma brucei rhodesiense IC50 = 6480.0 nM 5.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 15921407
Trypanosoma brucei rhodesiense IC50 = 6480.0 nM 5.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 19781948
Unchecked IC50 = 18800.0 nM 4.73 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for chloroquine and py... 19781948
Trypanosoma cruzi IC50 = 21000.0 nM 4.68 Antitrypanosomal activity against Trypanosoma cruzi 15921407
Trypanosoma cruzi IC50 = 21000.0 nM 4.68 Antitrypanosomal activity against Trypanosoma cruzi 19781948
Leishmania donovani IC50 = 75400.0 nM 4.12 Antileishmanial activity against Leishmania donovani 15921407
Leishmania donovani IC50 = 75400.0 nM 4.12 Antileishmanial activity against Leishmania donovani axenic amastigotes 19781948

Literature References

PubMed DOI Target Context # Activities
15921407 10.1021/np0496284 Unchecked 2
15921407 10.1021/np0496284 Trypanosoma brucei rhodesiense 1
15921407 10.1021/np0496284 Trypanosoma cruzi 1
15921407 10.1021/np0496284 Leishmania donovani 1
15921407 10.1021/np0496284 Plasmodium falciparum 1
15921407 10.1021/np0496284 L6 1
15921407 10.1021/np0496284 Histidine-rich protein PFHRP-II 1
15921407 10.1021/np0496284 Plasmodium berghei 1
19781948 10.1016/j.bmc.2009.08.057 Plasmodium falciparum 1
19781948 10.1016/j.bmc.2009.08.057 L6 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma cruzi 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma brucei rhodesiense 1
19781948 10.1016/j.bmc.2009.08.057 Leishmania donovani 1
19781948 10.1016/j.bmc.2009.08.057 Unchecked 1

Data from ChEMBL 36 via Core Engine