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Compound Detail

CHEMBL115585

NEOCRYPTOLEPINE
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Cn1c2nc3ccccc3c-2cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115585
Name NEOCRYPTOLEPINE
Phase Preclinical
Structure Type MOL
InChI Key PZIIKMBOSNKNFZ-UHFFFAOYSA-N
11
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2
MW 232.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.69

Activity Summary

IC50 27 meas. best 5.8
EC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.8 5.2827 1580.0 11
Trypanosoma cruzi
CHEMBL368
 EC50 5.7 5.7 2000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 5.66 5.66 2200.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.65 5.4833 2230.0 3
L6
CHEMBL614793
 IC50 5.5 5.5 3190.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 5.4 5.4 4000.0 1
Hemozoin
CHEMBL613898
 IC50 5.22 5.22 5970.0 1
ADMET
CHEMBL612558
 IC50 4.96 4.96 11000.0 1
MRC5
CHEMBL614181
 IC50 4.96 4.96 11000.0 3
Leishmania donovani
CHEMBL367
 EC50 4.3 4.3 49500.0 1
Leishmania donovani
CHEMBL367
 IC50 4.3 4.3 49500.0 1
DNA
CHEMBL2311221
 IC50 4.03 4.03 93000.0 1
Nucleic Acid
CHEMBL345
 IC50 4.03 4.03 92800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 23360309
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmo... 23685569
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... 34710743
Plasmodium falciparum IC50 = 1696.0 nM 5.77 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 23360309
Plasmodium falciparum IC50 = 1696.0 nM 5.77 Antimalarial activity against chloroquine-resistant erythrocytic stage of Plasmo... 23685569
Plasmodium falciparum IC50 = 1696.0 nM 5.77 Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... 34710743
Trypanosoma cruzi EC50 = 2000.0 nM 5.7 Antitrypanosomal activity against Trypanosoma cruzi amastigote 30234295
Trypanosoma brucei rhodesiense EC50 = 2200.0 nM 5.66 Antitrypanosomal activity against Trypanosoma brucei rhodesiense amastigote 30234295
Trypanosoma brucei IC50 = 2230.0 nM 5.65 Antitrypanosomal activity against Trypanosoma brucei assessed as parasite growth... 34710743
L6 IC50 = 3194.0 nM 5.5 Toxicity against rat L6 cells after 72 hrs by Alamar blue assay 23360309
L6 IC50 = 3194.0 nM 5.5 Cytotoxicity against rat L6 cells assessed as growth inhibition after 70 hrs by ... 23685569
L6 IC50 = 3190.0 nM 5.5 Cytotoxicity against rat L6 cells assessed as cell growth inhibition 34710743
Trypanosoma brucei IC50 = 4000.0 nM 5.4 Antimicrobial activity against Trypanosoma brucei 20185316
Trypanosoma cruzi IC50 = 4000.0 nM 5.4 Antitrypanosomal activity against Trypanosoma cruzi 12139461
Trypanosoma brucei IC50 = 4000.0 nM 5.4 Antitrypanosomal activity against Trypanosoma brucei. 12139461
Hemozoin IC50 = 5970.0 nM 5.22 Inhibition of beta-hematin formation 34710743
MRC5 IC50 = 11000.0 nM 4.96 Cytotoxicity against human diploid embryonic lung cell line MRC-5 using MTT assa... 12139461
ADMET IC50 = 11000.0 nM 4.96 Cytotoxicity against human MRC5 SV2 cells after 72 hrs by resazurin-based fluoro... 19364118
MRC5 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human MRC5 cells assessed as cell growth inhi... 34710743
MRC5 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition 34710743

Literature References

PubMed DOI Target Context # Activities
23360309 10.1021/jm300887b Plasmodium falciparum 3
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 3
23685569 10.1016/j.ejmech.2013.03.072 Plasmodium falciparum 3
34710743 10.1016/j.ejmech.2021.113938 ADMET 3
9249972 10.1021/np9605246 Plasmodium falciparum 3
23360309 10.1021/jm300887b Unchecked 2
34710743 10.1016/j.ejmech.2021.113938 MRC5 2
12139461 10.1021/jm011102i Plasmodium falciparum 2
23685569 10.1016/j.ejmech.2013.03.072 Unchecked 2
28412530 10.1016/j.ejmech.2017.04.003 Plasmodium falciparum 2
12139461 10.1021/jm011102i Trypanosoma cruzi 1
28628823 10.1016/j.ejmech.2017.06.005 Mycolicibacterium fortuitum 1
19364118 10.1021/jm801490z Nucleic Acid 1
12139461 10.1021/jm011102i Histidine-rich protein PFHRP-II 1
12139461 10.1021/jm011102i Nucleic Acid 1
12139461 10.1021/jm011102i MRC5 1
7932579 10.1021/jm00047a008 Nucleic Acid 1
7932579 10.1021/jm00047a008 KB 1
7932579 10.1021/jm00047a008 Trichophyton benhamiae 1
7932579 10.1021/jm00047a008 Micrococcus luteus 1

Data from ChEMBL 36 via Core Engine