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Compound Detail

CHEMBL532155

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Cn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL532155
Phase Preclinical
Structure Type MOL
InChI Key NVFMMXVDSJFVNO-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.75
ALogP
5
HBA
1
HBD
54.3
PSA (Ų)
0.67
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 C22H27N3O2S
MW 397.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 7.05
EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.05 6.745 90.0 2
Plasmodium falciparum
CHEMBL364
 EC50 6.24 6.205 576.0 2
Unchecked
CHEMBL612545
 IC50 6.09 5.262 820.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.76 4.76 17431.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 mL.min-1.g-1 Homo sapiens
CL 483.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 90.0 nM 7.05 Antimalarial activity against Plasmodium falciparum infected in human RBC assess... 33766764
Plasmodium falciparum IC50 = 366.4 nM 6.44 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). -
Plasmodium falciparum EC50 = 669.0 nM 6.17 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 820.0 nM 6.09 Inhibition of recombinant Plasmodium falciparum N-terminal His6-tagged GGPPS exp... 33766764
Unchecked IC50 = 5350.0 nM 5.27 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 8030.0 nM 5.09 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13870.0 nM 4.86 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 17431.15 nM 4.76 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
33766764 10.1016/j.bmcl.2021.127978 ADMET 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
33766764 10.1016/j.bmcl.2021.127978 No relevant target 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
33766764 10.1016/j.bmcl.2021.127978 Farnesyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine