Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2322216

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1c2nc3ccccc3c-2c(NCCCNC(=S)Nc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322216
Phase Preclinical
Structure Type MOL
InChI Key XZMOLUCWYUTZPH-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.62
ALogP
4
HBA
3
HBD
53.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5S
MW 439.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.05 7.5 9.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.23 6.23 589.2 1
Trypanosoma brucei
CHEMBL612849
 IC50 6.23 6.23 589.0 1
L6
CHEMBL614793
 IC50 5.91 5.91 1228.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.21 5.21 6120.0 1
Leishmania donovani
CHEMBL367
 IC50 4.1 4.1 79000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9.0 nM 8.05 Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... 34710743
Plasmodium falciparum IC50 = 9.1 nM 8.04 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 23360309
Plasmodium falciparum IC50 = 111.0 nM 6.96 Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... 34710743
Plasmodium falciparum IC50 = 111.5 nM 6.95 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 23360309
Trypanosoma brucei rhodesiense IC50 = 589.2 nM 6.23 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 23360309
Trypanosoma brucei IC50 = 589.0 nM 6.23 Antitrypanosomal activity against Trypanosoma brucei assessed as parasite growth... 34710743
L6 IC50 = 1228.0 nM 5.91 Toxicity against rat L6 cells after 72 hrs by Alamar blue assay 23360309
L6 IC50 = 1230.0 nM 5.91 Cytotoxicity against rat L6 cells assessed as cell growth inhibition 34710743
Trypanosoma cruzi IC50 = 6120.0 nM 5.21 Antiparasitic activity against Trypanosoma cruzi Tulahuen C2C4 expressing beta-g... 23360309
Leishmania donovani IC50 = 79167.0 nM 4.1 Antiparasitic activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... 23360309
Leishmania donovani IC50 = 79000.0 nM 4.1 Antileishmanial activity against Leishmania donovani amastigotes assessed as par... 34710743

Literature References

PubMed DOI Target Context # Activities
23360309 10.1021/jm300887b Plasmodium falciparum 3
23360309 10.1021/jm300887b Unchecked 2
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 2
34710743 10.1016/j.ejmech.2021.113938 ADMET 2
23360309 10.1021/jm300887b Mus musculus 1
23360309 10.1021/jm300887b Plasmodium berghei 1
23360309 10.1021/jm300887b Leishmania donovani 1
23360309 10.1021/jm300887b Trypanosoma cruzi 1
23360309 10.1021/jm300887b Trypanosoma brucei rhodesiense 1
23360309 10.1021/jm300887b L6 1
34710743 10.1016/j.ejmech.2021.113938 Trypanosoma brucei 1
34710743 10.1016/j.ejmech.2021.113938 Leishmania donovani 1
34710743 10.1016/j.ejmech.2021.113938 L6 1

Data from ChEMBL 36 via Core Engine