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Compound Detail

CHEMBL2028063

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CC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028063
Phase Preclinical
Structure Type MOL
InChI Key LGSFGFSFIHSWAC-UHFFFAOYSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
4.54
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.76
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 C17H27Cl2NO2
MW 348.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

IC50 14 meas. best 7.15
EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.15 6.7525 71.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.31 5.94 493.5 3
Plasmodium falciparum
CHEMBL364
 EC50 5.94 5.94 1160.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.4 5.4 4000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 5.39 4057.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.2 5.2 6349.6 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.99 4.99 10316.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.91 4.91 12185.9 1
MRC5
CHEMBL614181
 IC50 4.79 4.79 16112.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 71.0 nM 7.15 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 83.0 nM 7.08 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 320.0 nM 6.5 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 493.5 nM 6.31 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 530.0 nM 6.28 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 543.77 nM 6.26 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Plasmodium falciparum EC50 = 1160.0 nM 5.94 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei brucei IC50 = 4000.0 nM 5.4 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 4056.99 nM 5.39 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 5616.28 nM 5.25 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Leishmania infantum IC50 = 6349.6 nM 5.2 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 10316.0 nM 4.99 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma cruzi IC50 = 12185.92 nM 4.91 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
MRC5 IC50 = 16112.42 nM 4.79 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/CHEMBL2363022 Schistosoma mansoni 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/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine