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Compound Detail

CHEMBL596333

ISOCRYPTOLEPINE
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Cn1cc2c3ccccc3nc-2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596333
Name ISOCRYPTOLEPINE
Phase Preclinical
Structure Type MOL
InChI Key GLYLOCYYFNTVGX-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
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 -0.54

Activity Summary

IC50 16 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.39 6.2133 410.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.14 5.94 730.0 2
HepG2
CHEMBL395
 IC50 6.14 6.14 730.0 2
MOLT-3
CHEMBL614176
 IC50 6.14 6.14 730.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1210.0 2
L6
CHEMBL614793
 IC50 5.92 5.92 1190.0 1
HuCC-A1
CHEMBL4513129
 IC50 5.74 5.74 1810.0 1
MRC5
CHEMBL614181
 IC50 5.08 5.08 8352.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 410.0 nM 6.39 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 462.8 nM 6.33 Antiplasmodial activity against chloroquine/mefloquine-resistant Plasmodium falc... 25747499
Plasmodium falciparum IC50 = 585.0 nM 6.23 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25747499
HepG2 IC50 = 730.0 nM 6.14 Cytotoxicity against human HepG2 cells by MTT assay 25747499
NON-PROTEIN TARGET IC50 = 730.0 nM 6.14 Cytotoxicity against human MOLT3 cells by XTT assay 25747499
HepG2 IC50 = 730.0 nM 6.14 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34710743
MOLT-3 IC50 = 730.0 nM 6.14 Antiproliferative activity against human MOLT-3 cells assessed as cell growth in... 34710743
Plasmodium falciparum IC50 = 780.0 nM 6.11 Antimalarial activity against erythrocytic stage of chloroquine/pyrimethamine-re... 24721829
Plasmodium falciparum IC50 = 778.6 nM 6.11 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 25747499
Plasmodium falciparum IC50 = 780.0 nM 6.11 Antimalarial activity against Plasmodium falciparum K1 infected in rat L6 cells ... 34710743
L6 IC50 = 1190.0 nM 5.92 Cytotoxicity against rat L6 cells after 70 hrs by Alamar Blue assay 24721829
A549 IC50 = 1210.0 nM 5.92 Cytotoxicity against human A549 cells by MTT assay 25747499
A549 IC50 = 1210.0 nM 5.92 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34710743
NON-PROTEIN TARGET IC50 = 1810.0 nM 5.74 Cytotoxicity against human HuCCa1 cells by MTT assay 25747499
HuCC-A1 IC50 = 1810.0 nM 5.74 Antiproliferative activity against human HuCC-A1 cells assessed as cell growth i... 34710743
MRC5 IC50 = 8352.0 nM 5.08 Cytotoxicity against human MRC5 cells by MTT assay 25747499

Literature References

PubMed DOI Target Context # Activities
25747499 10.1016/j.ejmech.2015.02.047 Unchecked 5
25747499 10.1016/j.ejmech.2015.02.047 Plasmodium falciparum 4
25747499 10.1016/j.ejmech.2015.02.047 HepG2 2
25747499 10.1016/j.ejmech.2015.02.047 NON-PROTEIN TARGET 2
25747499 10.1016/j.ejmech.2015.02.047 A549 2
34710743 10.1016/j.ejmech.2021.113938 MOLT-3 1
19781948 10.1016/j.bmc.2009.08.057 Unchecked 1
34710743 10.1016/j.ejmech.2021.113938 HepG2 1
34710743 10.1016/j.ejmech.2021.113938 HuCC-A1 1
34710743 10.1016/j.ejmech.2021.113938 ADMET 1
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 1
34710743 10.1016/j.ejmech.2021.113938 A549 1
25747499 10.1016/j.ejmech.2015.02.047 MOLT-3 1
25747499 10.1016/j.ejmech.2015.02.047 MRC5 1
24721829 10.1016/j.bmc.2014.03.030 L6 1
24721829 10.1016/j.bmc.2014.03.030 Unchecked 1
24721829 10.1016/j.bmc.2014.03.030 Plasmodium falciparum 1
19781948 10.1016/j.bmc.2009.08.057 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine