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Compound Detail

CHEMBL534612

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COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534612
Phase Preclinical
Structure Type MOL
InChI Key APMHAUXGTHQWRF-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
101.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N5O3
MW 479.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.45

Activity Summary

IC50 10 meas. best 7.0
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.9625 100.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.97 5.97 1060.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.91 1228.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.5 5.5 3154.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.31 5.31 4911.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.93 4.93 11852.9 1
Leishmania infantum
CHEMBL612848
 IC50 4.87 4.87 13634.9 1
MRC5
CHEMBL614181
 IC50 4.83 4.83 14747.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 686.0 nM 6.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1060.0 nM 5.97 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1228.0 nM 5.91 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei rhodesiense IC50 = 3154.77 nM 5.5 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 4270.0 nM 5.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4740.0 nM 5.32 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 4911.95 nM 5.31 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 11852.87 nM 4.93 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 13634.89 nM 4.87 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 14747.03 nM 4.83 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 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
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine