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Compound Detail

CHEMBL119096

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

Basic Information

ChEMBL ID CHEMBL119096
Name CRYPTOLEPINE
Phase Preclinical
Structure Type MOL
InChI Key KURWKDDWCJELSV-UHFFFAOYSA-N
11
Targets
27
Activities
3
Assay Types
0
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2
MW 232.29
Aromatic Rings 4
Heavy Atoms 18
NP-Likeness 0.34

Activity Summary

IC50 23 meas. best 7.71
EC50 2 meas. best 6.52
Kd 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.71 6.3456 19.6 9
Calf thymus DNA
CHEMBL612514
 Kd 6.62 6.55 240.0 2
Trypanosoma brucei
CHEMBL612849
 EC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.2 6.2 630.0 1
A549
CHEMBL392
 IC50 5.98 5.98 1050.0 1
ADMET
CHEMBL612558
 IC50 5.82 5.82 1500.0 1
MRC5
CHEMBL614181
 IC50 5.82 5.82 1500.0 1
Leishmania donovani
CHEMBL367
 EC50 5.8 5.8 1600.0 1
Leishmania donovani
CHEMBL367
 IC50 5.8 5.8 1600.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.52 5.52 3000.0 2
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.03 5.03 9400.0 4
Cryptococcus neoformans
CHEMBL365
 IC50 4.36 4.36 43251.4 2
Nucleic Acid
CHEMBL345
 IC50 4.18 4.18 65700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 19.65 nM 7.71 Antiplasmodial activity against Plasmodium falciparum NF54 gametocytes infected ... 35985254
Plasmodium falciparum IC50 = 222.0 nM 6.65 Antiplasmodial activity against Plasmodium falciparum D6 infected in human red b... 37357390
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum T996 19299148
Calf thymus DNA Kd = 240.0 nM 6.62 Binding affinity to calf thymus DNA assessed as dissociation constant by UV-Vis ... 37285507
Plasmodium falciparum IC50 = 259.0 nM 6.59 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human red ... 37357390
Trypanosoma brucei EC50 = 300.0 nM 6.52 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei assesse... 30234295
Calf thymus DNA Kd = 330.0 nM 6.48 Binding affinity to calf thymus DNA assessed as dissociation constant 37285507
Plasmodium falciparum IC50 = 440.0 nM 6.36 Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 ass... 33823394
MCF7 IC50 = 630.0 nM 6.2 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34710743
Plasmodium falciparum IC50 = 755.0 nM 6.12 Antiplasmodial activity against Plasmodium falciparum W2 infected in human red b... 37357390
A549 IC50 = 1050.0 nM 5.98 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34710743
MRC5 IC50 = 1500.0 nM 5.82 Cytotoxicity against human diploid embryonic lung cell line MRC-5 using MTT assa... 12139461
ADMET IC50 = 1500.0 nM 5.82 In vitro cell survival assay on cancer KB cell lines 11300877
Leishmania donovani EC50 = 1600.0 nM 5.8 Antileishmanial activity against Leishmania donovani promastigotes assessed as p... 30234295
Leishmania donovani IC50 = 1600.0 nM 5.8 Antileishmanial activity against Leishmania donovani 28003139
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 12139461
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... 12139461
Trypanosoma brucei IC50 = 3000.0 nM 5.52 Antitrypanosomal activity against Trypanosoma brucei. 12139461
Trypanosoma brucei IC50 = 3000.0 nM 5.52 Antimicrobial activity against Trypanosoma brucei 20185316

Literature References

PubMed DOI Target Context # Activities
24141203 10.1016/j.ejmech.2013.09.044 Saccharomyces cerevisiae 10
17064915 10.1016/j.bmc.2006.10.018 Unchecked 5
21130660 10.1016/j.bmc.2010.10.065 Candida albicans 5
35985254 10.1016/j.ejmech.2022.114653 Plasmodium falciparum 5
9526563 10.1021/jm9704816 Mus musculus 3
21134759 10.1016/j.bmc.2010.11.008 Aspergillus fumigatus 3
37357390 10.1021/acs.jmedchem.3c00206 Plasmodium falciparum 3
21134759 10.1016/j.bmc.2010.11.008 Pichia kudriavzevii 3
21130660 10.1016/j.bmc.2010.10.065 Cryptococcus neoformans 3
21134759 10.1016/j.bmc.2010.11.008 Candida albicans 3
9249972 10.1021/np9605246 Plasmodium falciparum 3
24141203 10.1016/j.ejmech.2013.09.044 Cryptococcus neoformans 3
12139461 10.1021/jm011102i Plasmodium falciparum 2
28412530 10.1016/j.ejmech.2017.04.003 Plasmodium falciparum 2
30234295 10.1021/acs.jnatprod.8b00159 ADMET 2
24080102 10.1016/j.bmc.2013.08.043 Cryptococcus neoformans 2
9526563 10.1021/jm9704816 3T3-L1 2
37285507 10.1021/acs.jnatprod.2c01045 Calf thymus DNA 2
12139461 10.1021/jm011102i Trypanosoma brucei 1
17064915 10.1016/j.bmc.2006.10.018 RAW 1

Data from ChEMBL 36 via Core Engine