Compound Detail

CHEMBL502768

ISOCRYPTOLEPINE HYDROCHLORIDE

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Cl.Cn1cc2c3ccccc3nc-2c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL502768
Name	ISOCRYPTOLEPINE HYDROCHLORIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	XLVRZMDWXLZHQC-UHFFFAOYSA-N
Parent Compound	CHEMBL596333
Active Moiety	CHEMBL596333

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

232.3

MW (Da)

3.83

ALogP

HBA

HBD

17.8

PSA (Å²)

0.45

QED

Ro5 Violations

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	-0.54

Activity Summary

IC50 16 meas. best 6.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.28	6.28	520.0	2
Plasmodium falciparum CHEMBL364	IC50	6.18	6.0825	665.0	4
L6 CHEMBL614793	IC50	5.92	5.92	1190.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.9	5.9	1270.0	2
Unchecked CHEMBL612545	IC50	5.82	5.82	1500.0	1
NIH3T3 CHEMBL614822	IC50	5.66	5.66	2188.0	1
Leishmania donovani CHEMBL367	IC50	4.41	4.41	39100.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	520.0	nM	6.28	Antitrypanosomal activity against Trypanosoma brucei rhodesiense	15921407
Trypanosoma brucei rhodesiense	IC50	=	520.0	nM	6.28	Antitrypanosomal activity against Trypanosoma brucei rhodesiense	19781948
Plasmodium falciparum	IC50	=	665.0	nM	6.18	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in...	22055713
Plasmodium falciparum	IC50	=	780.0	nM	6.11	Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi...	15921407
Plasmodium falciparum	IC50	=	780.0	nM	6.11	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	19781948
Plasmodium falciparum	IC50	=	1177.0	nM	5.93	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2mef ...	22055713
L6	IC50	=	1190.0	nM	5.92	Cytotoxicity against rat L6 cells	15921407
L6	IC50	=	1190.0	nM	5.92	Toxicity against rat L6 cells	19781948
Trypanosoma cruzi	IC50	=	1270.0	nM	5.9	Antitrypanosomal activity against Trypanosoma cruzi	15921407
Trypanosoma cruzi	IC50	=	1270.0	nM	5.9	Antitrypanosomal activity against Trypanosoma cruzi	19781948
Unchecked	IC50	=	1500.0	nM	5.82	Selectivity index, ratio of IC50 for rat L6 cells to IC50 for chloroquine and py...	19781948
NIH3T3	IC50	=	2188.0	nM	5.66	Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay	22055713
Leishmania donovani	IC50	=	39100.0	nM	4.41	Antileishmanial activity against Leishmania donovani	15921407
Leishmania donovani	IC50	=	39100.0	nM	4.41	Antileishmanial activity against Leishmania donovani axenic amastigotes	19781948

Literature References

PubMed	DOI	Target Context	# Activities
22055713	10.1016/j.bmc.2011.10.037	Plasmodium falciparum	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	Unchecked	1
19781948	10.1016/j.bmc.2009.08.057	Trypanosoma brucei rhodesiense	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 cruzi	1
19781948	10.1016/j.bmc.2009.08.057	Leishmania donovani	1
19781948	10.1016/j.bmc.2009.08.057	Unchecked	1
22055713	10.1016/j.bmc.2011.10.037	Unchecked	1
22055713	10.1016/j.bmc.2011.10.037	NIH3T3	1

Data from ChEMBL 36 via Core Engine