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Compound Detail

CHEMBL1237255

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COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1237255
Phase Preclinical
Structure Type MOL
InChI Key PPSIRBXGBCWYRP-ZVHZXABRSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
4.43
ALogP
11
HBA
4
HBD
159.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N8O4
MW 472.47
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.10

Activity Summary

IC50 9 meas. best 7.3
EC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.12 50.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.27 6.27 532.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.81 5.81 1533.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.0 5.0 9883.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.83 4.83 14657.5 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.73 4.73 18573.7 1
Leishmania infantum
CHEMBL612848
 IC50 4.67 4.67 21534.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 81.0 nM 7.09 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 532.0 nM 6.27 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1533.0 nM 5.81 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 5090.0 nM 5.29 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 9883.93 nM 5.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 14657.46 nM 4.83 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 15860.0 nM 4.8 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 18573.71 nM 4.73 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 21534.4 nM 4.67 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine