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Compound Detail

CHEMBL92129

CRYPTOLEPINE HYDROCHLORIDE
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C[n+]1c2ccccc2cc2[n-]c3ccccc3c21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92129
Name CRYPTOLEPINE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key PACBZNVVTJRUCN-UHFFFAOYSA-N
Parent Compound CHEMBL119096
Active Moiety CHEMBL119096
17
Targets
36
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
2.93
ALogP
0
HBA
0
HBD
18.0
PSA (Ų)
0.43
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 0.34

Activity Summary

IC50 36 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.297 120.0 10
Trypanosoma cruzi
CHEMBL368
 IC50 6.66 6.66 220.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.22 6.22 600.0 2
RT-112
CHEMBL614145
 IC50 6.1 6.095 800.0 2
Vero
CHEMBL391
 IC50 5.98 5.98 1050.0 1
L6
CHEMBL614793
 IC50 5.95 5.95 1120.0 2
HUVEC
CHEMBL613979
 IC50 5.93 5.93 1180.0 1
BE
CHEMBL614798
 IC50 5.89 5.89 1280.0 1
NCI-H460
CHEMBL396
 IC50 5.84 5.84 1450.0 1
ADMET
CHEMBL612558
 IC50 5.76 5.76 1750.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.7 5.7 2000.0 1
Leishmania donovani
CHEMBL367
 IC50 5.57 5.57 2680.0 2
MAC15A
CHEMBL614121
 IC50 5.4 5.4 3950.0 1
Unchecked
CHEMBL612545
 IC50 5.03 4.6667 9300.0 3
Saccharomyces cerevisiae
CHEMBL361
 IC50 4.69 4.645 20290.0 2
Rhodesain
CHEMBL4188
 IC50 4.64 4.64 23000.0 1
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 4.19 4.19 64000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.25 10'6/M -
Ka 0.045 10'6/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19781948
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 15921407
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiparasitic activity against Plasmodium falciparum K1 20133138
Trypanosoma cruzi IC50 = 220.0 nM 6.66 Antitrypanosomal activity against Trypanosoma cruzi 15921407
Trypanosoma cruzi IC50 = 220.0 nM 6.66 Antitrypanosomal activity against Trypanosoma cruzi 19781948
Plasmodium falciparum IC50 = 222.0 nM 6.65 Antiplasmodial activity against chloroquine-sensitive, mefloquine-resistant ring... 21207937
Plasmodium falciparum IC50 = 259.0 nM 6.59 Antiplasmodial activity against chloroquine and pyrimethamine-resistant ring sta... 21207937
Plasmodium falciparum IC50 = 424.0 nM 6.37 Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 440.0 nM 6.36 In vitro antiplasmodial activity for Plasmodium falciparum 15801861
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 15921407
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 19781948
Plasmodium falciparum IC50 = 755.0 nM 6.12 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 18207399
Plasmodium falciparum IC50 = 755.0 nM 6.12 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 21207937
RT-112 IC50 = 800.0 nM 6.1 Cytotoxicity against NQO2 expressing human RT112 cells in presence of NRH cofact... 17643990
RT-112 IC50 = 820.0 nM 6.09 Cytotoxicity against NQO2 expressing human RT112 cells by MTT assay 17643990
Vero IC50 = 1050.0 nM 5.98 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 21207937
L6 IC50 = 1120.0 nM 5.95 Toxicity against rat L6 cells 19781948
L6 IC50 = 1120.0 nM 5.95 Cytotoxicity against rat L6 cells 15921407
HUVEC IC50 = 1180.0 nM 5.93 Cytotoxicity against HUVEC cells 18207399
BE IC50 = 1280.0 nM 5.89 Cytotoxicity against low NQO1 protein expressing human BE cells by MTT assay 17643990

Literature References

PubMed DOI Target Context # Activities
18710911 10.1128/aac.00532-08 Saccharomyces cerevisiae 52
9526563 10.1021/jm9704816 Mus musculus 21
23507189 10.1016/j.ejmech.2013.02.004 SK-N-SH 13
9526563 10.1021/jm9704816 Rattus norvegicus 9
9667966 10.1021/jm970735n Mus musculus 5
21207937 10.1021/jm101383f Plasmodium falciparum 5
15801861 10.1021/jm040893w Mus musculus 4
10425120 10.1021/np990035g Saccharomyces cerevisiae 3
9249972 10.1021/np9605246 Plasmodium falciparum 3
21207937 10.1021/jm101383f Unchecked 3
9667966 10.1021/jm970735n 3T3-L1 3
17643990 10.1016/j.bmc.2007.06.062 RT-112 2
23507189 10.1016/j.ejmech.2013.02.004 MAP kinase p38 2
17064915 10.1016/j.bmc.2006.10.018 RAW 2
15801861 10.1021/jm040893w MAC15A 2
22926067 10.1016/j.bmcl.2012.07.104 Unchecked 2
28412530 10.1016/j.ejmech.2017.04.003 Plasmodium falciparum 2
21207937 10.1021/jm101383f ADMET 2
9526563 10.1021/jm9704816 3T3-L1 2
17643990 10.1016/j.bmc.2007.06.062 NCI-H460 1

Data from ChEMBL 36 via Core Engine