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Compound Detail

CHEMBL145251

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N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145251
Phase Preclinical
Structure Type MOL
InChI Key UOKQILSMWHDZGS-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.58
ALogP
4
HBA
4
HBD
125.8
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 C17H15N5O
MW 305.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.52

Activity Summary

IC50 16 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.47 8.47 3.4 1
Plasmodium falciparum
CHEMBL364
 IC50 8.19 8.19 6.5 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.19 8.1767 6.5 6
L6
CHEMBL614793
 IC50 4.11 4.11 77900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 3.4 nM 8.47 Antitrypanosomal activity against Trypanosoma brucei brucei S427 after 72 hrs 17517831
Plasmodium falciparum IC50 = 6.5 nM 8.19 In vitro inhibitory activity against Plasmodium falciparum 14561095
Trypanosoma brucei rhodesiense IC50 = 6.5 nM 8.19 Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB900 17976993
Plasmodium falciparum IC50 = 6.5 nM 8.19 Antiprotozoal activity against Plasmodium falciparum K1 17976993
Trypanosoma brucei rhodesiense IC50 = 6.5 nM 8.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7... 17517831
Plasmodium falciparum IC50 = 6.5 nM 8.19 Antiplasmodial activity against Plasmodium falciparum K1 19699098
Trypanosoma brucei rhodesiense IC50 = 6.5 nM 8.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 19699098
Plasmodium falciparum IC50 = 6.5 nM 8.19 Antiplasmodial activity against Plasmodium falciparum K1 20403703
Plasmodium falciparum IC50 = 6.5 nM 8.19 Antiplasmodial activity against Plasmodium falciparum K1 assessed as [3H]-hypoxa... 24012380
Trypanosoma brucei rhodesiense IC50 = 6.5 nM 8.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... 24012380
Trypanosoma brucei rhodesiense IC50 = 7.0 nM 8.15 In vitro inhibitory activity against T. b. rhodesiense 14561095
Trypanosoma brucei rhodesiense IC50 = 7.0 nM 8.15 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 20403703
L6 IC50 = 77900.0 nM 4.11 Cytotoxicity against rat L6 cells 19699098
L6 IC50 = 77900.0 nM 4.11 Cytotoxicity against rat L6 cells 20403703
L6 IC50 = 77900.0 nM 4.11 Cytotoxicity against rat L6 cells assessed as cell viability after 70 hrs by Ala... 24012380

Literature References

PubMed DOI Target Context # Activities
19620327 10.1128/aac.00225-09 Trypanosoma brucei rhodesiense 13
19620327 10.1128/aac.00225-09 Trypanosoma brucei brucei 6
19786604 10.1128/aac.00422-09 Trypanosoma evansi 5
24012380 10.1016/j.bmc.2013.08.006 Trypanosoma brucei rhodesiense 4
19620327 10.1128/aac.00225-09 Trypanosoma brucei gambiense 4
19699098 10.1016/j.bmc.2009.07.080 Trypanosoma brucei rhodesiense 4
17517831 10.1128/aac.00005-07 Unchecked 3
17517831 10.1128/aac.00005-07 Trypanosoma brucei brucei 3
19620327 10.1128/aac.00225-09 Unchecked 3
14561095 10.1021/jm0302602 Nucleic Acid 2
17976993 10.1016/j.bmc.2007.10.042 Trypanosoma brucei rhodesiense 2
20403703 10.1016/j.bmc.2010.03.058 Trypanosoma brucei rhodesiense 2
14561095 10.1021/jm0302602 Mus musculus 2
17517831 10.1128/aac.00005-07 Trypanosoma brucei rhodesiense 1
17976993 10.1016/j.bmc.2007.10.042 Plasmodium falciparum 1
19699098 10.1016/j.bmc.2009.07.080 L6 1
19699098 10.1016/j.bmc.2009.07.080 Unchecked 1
24012380 10.1016/j.bmc.2013.08.006 Unchecked 1
20403703 10.1016/j.bmc.2010.03.058 Nucleic Acid 1
17976993 10.1016/j.bmc.2007.10.042 Unchecked 1

Data from ChEMBL 36 via Core Engine