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Compound Detail

CHEMBL2028067

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COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028067
Phase Preclinical
Structure Type MOL
InChI Key CRBJTYVJVJERPH-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
5.11
ALogP
8
HBA
1
HBD
87.2
PSA (Ų)
0.33
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 C29H27N5O3
MW 493.57
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 7.0
EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.96 100.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.91 1227.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.75 5.75 1790.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.74 5.74 1804.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4195.9 1
Leishmania infantum
CHEMBL612848
 IC50 5.27 5.27 5383.6 1
MRC5
CHEMBL614181
 IC50 5.0 5.0 10079.4 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.81 4.81 15544.5 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 = 410.0 nM 6.39 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1227.0 nM 5.91 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1790.0 nM 5.75 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1804.82 nM 5.74 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma cruzi IC50 = 4195.86 nM 5.38 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 5383.6 nM 5.27 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 5680.0 nM 5.25 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6300.0 nM 5.2 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 10079.37 nM 5.0 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Trypanosoma brucei brucei IC50 = 15544.51 nM 4.81 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT 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
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 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 Rhodesain 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine