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Compound Detail

CHEMBL2028050

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Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028050
Phase Preclinical
Structure Type MOL
InChI Key ZPWUTBCALSFPJQ-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.70
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.60
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 C24H27N5O
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

IC50 13 meas. best 6.06
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.06 6.06 870.5 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 6.0 1010.7 1
Plasmodium falciparum
CHEMBL364
 EC50 5.97 5.97 1070.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.92 5.92 1189.2 1
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.9 1262.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.1625 3020.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.37 5.37 4297.4 1
Hexose transporter 1
CHEMBL4697
 IC50 5.31 5.31 4880.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.3 5.3 5063.0 1
MRC5
CHEMBL614181
 IC50 5.27 5.27 5383.6 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 870.55 nM 6.06 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma cruzi IC50 = 1010.72 nM 6.0 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 1070.0 nM 5.97 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Leishmania infantum IC50 = 1189.21 nM 5.92 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum IC50 = 1262.0 nM 5.9 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 3020.0 nM 5.52 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3530.0 nM 5.45 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 4297.35 nM 5.37 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Hexose transporter 1 IC50 = 4880.0 nM 5.31 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 5063.0 nM 5.3 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
MRC5 IC50 = 5383.6 nM 5.27 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 13380.0 nM 4.87 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15490.0 nM 4.81 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 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/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine