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Compound Detail

CHEMBL215692

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N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215692
Phase Preclinical
Structure Type MOL
InChI Key LFJMNKWLKNBHEE-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.59
ALogP
2
HBA
4
HBD
99.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4
MW 314.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

IC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.0 7.95 1.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.3 7.3 5.0 3
Leishmania donovani
CHEMBL367
 IC50 6.57 6.57 270.0 1
L6
CHEMBL614793
 IC50 4.66 4.66 22000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 18455271
Plasmodium falciparum IC50 = 1.4 nM 8.85 Antiplasmodial activity against Plasmodium falciparum K1 19699098
Trypanosoma brucei rhodesiense IC50 = 5.0 nM 8.3 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 18455271
Trypanosoma brucei rhodesiense IC50 = 5.0 nM 8.3 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 19699098
Leishmania donovani IC50 = 270.0 nM 6.57 Antileishmanial activity against Leishmania donovani axenic amastigotes 18006310
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiprotozoal activity against Plasmodium falciparum K1 16913722
Trypanosoma brucei rhodesiense IC50 = 5000.0 nM 5.3 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16913722
L6 IC50 = 22100.0 nM 4.66 Cytotoxicity against rat L6 cells 16913722
L6 IC50 = 22000.0 nM 4.66 Cytotoxicity against rat L6 cells 18006310
L6 IC50 = 22100.0 nM 4.66 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 18455271
L6 IC50 = 22100.0 nM 4.66 Cytotoxicity against rat L6 cells 19699098

Literature References

PubMed DOI Target Context # Activities
18006310 10.1016/j.bmcl.2007.11.013 Leishmania donovani 4
18455271 10.1016/j.ejmech.2008.02.008 Trypanosoma brucei rhodesiense 3
19699098 10.1016/j.bmc.2009.07.080 Trypanosoma brucei rhodesiense 2
18455271 10.1016/j.ejmech.2008.02.008 Plasmodium falciparum 1
19699098 10.1016/j.bmc.2009.07.080 Nucleic Acid 1
19699098 10.1016/j.bmc.2009.07.080 Plasmodium falciparum 1
19699098 10.1016/j.bmc.2009.07.080 Unchecked 1
19699098 10.1016/j.bmc.2009.07.080 L6 1
18455271 10.1016/j.ejmech.2008.02.008 L6 1
18455271 10.1016/j.ejmech.2008.02.008 Unchecked 1
16913722 10.1021/jm060470p Mus musculus 1
18006310 10.1016/j.bmcl.2007.11.013 J774 1
18006310 10.1016/j.bmcl.2007.11.013 Unchecked 1
18006310 10.1016/j.bmcl.2007.11.013 L6 1
16913722 10.1021/jm060470p Trypanosoma brucei rhodesiense 1
16913722 10.1021/jm060470p L6 1
16913722 10.1021/jm060470p Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine