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Compound Detail

CHEMBL601566

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CCCCCCc1cc2cc(-c3nc4ccccc4[nH]3)c(=Nc3ccccc3C)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601566
Phase Preclinical
Structure Type MOL
InChI Key DGBJSVJYBSICRH-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
7.35
ALogP
4
HBA
2
HBD
74.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O2
MW 451.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.38

Activity Summary

IC50 7 meas. best 5.24
EC50 3 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.83 6.2533 149.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.24 5.24 5723.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 5.2 5.2 6280.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.89 4.89 12778.8 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.77 4.77 16994.0 1
Unchecked
CHEMBL612545
 IC50 4.76 4.69 17170.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 149.0 nM 6.83 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 551.0 nM 6.26 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 2123.0 nM 5.67 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 5723.0 nM 5.24 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Toxoplasma gondii IC50 = 6280.0 nM 5.2 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -
Trypanosoma brucei rhodesiense IC50 = 12778.76 nM 4.89 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 16994.03 nM 4.77 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 17170.0 nM 4.76 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 19650.0 nM 4.71 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 25000.0 nM 4.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

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
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine