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Compound Detail

CHEMBL580353

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C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL580353
Phase Preclinical
Structure Type MOL
InChI Key PKLFKSABAIAQBR-UHFFFAOYSA-N
Parent Compound CHEMBL586906
Active Moiety CHEMBL586906
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.32
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25ClN2O2
MW 360.89
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.64

Activity Summary

IC50 10 meas. best 8.05
EC50 4 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.17 7.655 6.8 4
Plasmodium falciparum
CHEMBL364
 IC50 8.05 7.446 9.0 5
Unchecked
CHEMBL612545
 IC50 5.49 4.9925 3210.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6.82 nM 8.17 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 9.0 nM 8.05 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 19.0 nM 7.72 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 21.0 nM 7.68 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum EC50 = 28.1 nM 7.55 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 29.33 nM 7.53 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 40.0 nM 7.4 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum EC50 = 42.3 nM 7.37 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 418.0 nM 6.38 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 3210.0 nM 5.49 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13070.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14410.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 16000.0 nM 4.8 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 17270.0 nM 4.76 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/CHEMBL3301550 Plasmodium falciparum 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/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine