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Compound Detail

CHEMBL2322213

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Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)c3ccccc3SC2c2ccc(Cl)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322213
Phase Preclinical
Structure Type MOL
InChI Key DTGAIOUVINHCRQ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

563.1
MW (Da)
8.23
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H27ClN4OS
MW 563.13
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.89

Activity Summary

IC50 11 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.59 7.88 2.6 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.06 6.06 868.4 1
Trypanosoma brucei
CHEMBL612849
 IC50 6.06 6.06 868.0 1
L6
CHEMBL614793
 IC50 5.96 5.96 1099.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.63 5.63 2362.0 1
Leishmania donovani
CHEMBL367
 IC50 5.01 5.01 9700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.6 nM 8.59 Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... 34710743
Plasmodium falciparum IC50 = 21.0 nM 7.68 Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... 34710743
Plasmodium falciparum IC50 = 21.3 nM 7.67 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 23360309
Plasmodium falciparum IC50 = 26.6 nM 7.58 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 23360309
Trypanosoma brucei rhodesiense IC50 = 868.4 nM 6.06 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 23360309
Trypanosoma brucei IC50 = 868.0 nM 6.06 Antitrypanosomal activity against Trypanosoma brucei assessed as parasite growth... 34710743
L6 IC50 = 1099.0 nM 5.96 Toxicity against rat L6 cells after 72 hrs by Alamar blue assay 23360309
L6 IC50 = 1100.0 nM 5.96 Cytotoxicity against rat L6 cells assessed as cell growth inhibition 34710743
Trypanosoma cruzi IC50 = 2362.0 nM 5.63 Antiparasitic activity against Trypanosoma cruzi Tulahuen C2C4 expressing beta-g... 23360309
Leishmania donovani IC50 = 9749.0 nM 5.01 Antiparasitic activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... 23360309
Leishmania donovani IC50 = 9700.0 nM 5.01 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 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