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Compound Detail

CHEMBL581175

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CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL581175
Phase Preclinical
Structure Type MOL
InChI Key YWTIYHOQOGEVON-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
53.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5OS
MW 459.62
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.22

Activity Summary

IC50 9 meas. best 6.76
EC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.76 6.59 174.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.38 6.335 413.0 2
Plasmodium berghei
CHEMBL612653
 IC50 6.31 6.31 487.1 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.89 4.89 12956.9 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.81 4.81 15492.4 1
Leishmania infantum
CHEMBL612848
 IC50 4.64 4.64 22627.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 174.0 nM 6.76 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 186.0 nM 6.73 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 288.2 nM 6.54 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum EC50 = 413.0 nM 6.38 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 468.1 nM 6.33 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium berghei IC50 = 487.1 nM 6.31 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Plasmodium falciparum EC50 = 512.0 nM 6.29 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 9000.0 nM 5.05 Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1 37031729
Trypanosoma cruzi IC50 = 12956.93 nM 4.89 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 15492.4 nM 4.81 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 22627.42 nM 4.64 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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/CHEMBL3301451 Plasmodium falciparum 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/CHEMBL3301550 Plasmodium falciparum 2
37031729 10.1016/j.bmcl.2023.129281 Unchecked 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine