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Compound Detail

CHEMBL588481

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OC(CNC1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL588481
Phase Preclinical
Structure Type MOL
InChI Key JWFSARIOZVATFH-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

574.2
MW (Da)
5.29
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24I2N2O
MW 574.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

IC50 12 meas. best 6.86
EC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.86 6.4467 137.5 3
Plasmodium falciparum
CHEMBL364
 EC50 6.53 6.43 298.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.11 6.11 783.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.06 6.06 876.7 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.04 6.04 902.4 1
Unchecked
CHEMBL612545
 IC50 5.89 5.44 1300.0 4
Leishmania infantum
CHEMBL612848
 IC50 5.8 5.8 1587.4 1
MRC5
CHEMBL614181
 IC50 5.39 5.39 4028.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 137.48 nM 6.86 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Plasmodium falciparum EC50 = 298.0 nM 6.53 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 436.4 nM 6.36 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 466.0 nM 6.33 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 757.65 nM 6.12 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Trypanosoma brucei rhodesiense IC50 = 783.85 nM 6.11 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 876.68 nM 6.06 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 902.41 nM 6.04 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 1300.0 nM 5.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 1587.4 nM 5.8 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 2170.0 nM 5.66 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3730.0 nM 5.43 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 4028.1 nM 5.39 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 16520.0 nM 4.78 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 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
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine