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Compound Detail

CHEMBL591641

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CC(O)(c1ccc(Cl)cc1)C(CN1CCCCC1)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591641
Phase Preclinical
Structure Type MOL
InChI Key NTHPIZPRBUBXHK-UHFFFAOYSA-N
Parent Compound CHEMBL1197927
Active Moiety CHEMBL1197927
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.9
MW (Da)
4.82
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27Cl2NO
MW 380.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 7 meas. best 7.1
EC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 5.7975 80.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.5 6.5 314.4 1
Plasmodium falciparum
CHEMBL364
 EC50 6.24 6.24 576.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.83 4.83 14788.1 1
Trypanosoma brucei brucei
CHEMBL612851
 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 = 80.0 nM 7.1 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 314.4 nM 6.5 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 576.0 nM 6.24 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 870.0 nM 6.06 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 7090.0 nM 5.15 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13280.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 14788.09 nM 4.83 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 16112.42 nM 4.79 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
20485428 10.1038/nature09099 HepG2 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
20485428 10.1038/nature09099 Raji 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine