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Compound Detail

CHEMBL585243

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Cc1cc(C)c2c(c1)OCN(Cc1ccccc1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585243
Phase Preclinical
Structure Type MOL
InChI Key ZYENOBGPADGVLM-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
4.31
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 6.56
EC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.0 6.7025 101.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.56 6.51 276.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16227.9 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.78 4.78 16594.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 101.0 nM 7.0 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 191.8 nM 6.72 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 268.0 nM 6.57 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 276.0 nM 6.56 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 296.8 nM 6.53 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 300.3 nM 6.52 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 362.0 nM 6.44 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei rhodesiense IC50 = 16227.94 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 16594.48 nM 4.78 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/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301550 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine