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Compound Detail

CHEMBL465591

NEOCRYPTOLEPINE HYDROCHLORIDE
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Cl.Cn1c2nc3ccccc3c-2cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465591
Name NEOCRYPTOLEPINE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key GGJLFCSSMZYADC-UHFFFAOYSA-N
Parent Compound CHEMBL115585
Active Moiety CHEMBL115585
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.83
ALogP
2
HBA
0
HBD
17.8
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 2
Heavy Atoms 18
NP-Likeness -0.69

Activity Summary

IC50 13 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.7 5.7 2010.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.65 5.65 2230.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.58 5.58 2610.0 2
L6
CHEMBL614793
 IC50 5.49 5.49 3240.0 2
Leishmania donovani
CHEMBL367
 IC50 4.3 4.3 49500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for chloroquine and py... 19781948
Trypanosoma cruzi IC50 = 2010.0 nM 5.7 Antitrypanosomal activity against Trypanosoma cruzi 15921407
Trypanosoma cruzi IC50 = 2010.0 nM 5.7 Antitrypanosomal activity against Trypanosoma cruzi 19781948
Trypanosoma brucei rhodesiense IC50 = 2230.0 nM 5.65 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 15921407
Trypanosoma brucei rhodesiense IC50 = 2230.0 nM 5.65 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 19781948
Plasmodium falciparum IC50 = 2610.0 nM 5.58 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 15921407
Plasmodium falciparum IC50 = 2610.0 nM 5.58 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19781948
L6 IC50 = 3240.0 nM 5.49 Cytotoxicity against rat L6 cells 15921407
L6 IC50 = 3240.0 nM 5.49 Toxicity against rat L6 cells 19781948
Leishmania donovani IC50 = 49500.0 nM 4.3 Antileishmanial activity against Leishmania donovani 15921407
Leishmania donovani IC50 = 49500.0 nM 4.3 Antileishmanial activity against Leishmania donovani axenic amastigotes 19781948

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 1
19781948 10.1016/j.bmc.2009.08.057 L6 1
19781948 10.1016/j.bmc.2009.08.057 Plasmodium falciparum 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma brucei rhodesiense 1
19781948 10.1016/j.bmc.2009.08.057 Trypanosoma cruzi 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