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Compound Detail

CHEMBL547825

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Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL547825
Phase Preclinical
Structure Type MOL
InChI Key VMUGXQGHCWYMHK-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

495.1
MW (Da)
4.07
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.48
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 C27H35ClN6O
MW 495.07
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.91

Activity Summary

IC50 10 meas. best 6.0
EC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1007.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.615 1000.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.89 5.89 1299.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.88 5.88 1330.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.88 5.88 1309.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.43 5.43 3735.8 1
Leishmania infantum
CHEMBL612848
 IC50 5.4 5.4 4000.0 1
MRC5
CHEMBL614181
 IC50 4.84 4.84 14525.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 1007.03 nM 6.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1299.0 nM 5.89 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1330.0 nM 5.88 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei brucei IC50 = 1309.38 nM 5.88 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 2400.0 nM 5.62 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3030.0 nM 5.52 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 3735.78 nM 5.43 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 4000.0 nM 5.4 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 4770.0 nM 5.32 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 14524.99 nM 4.84 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 MRC5 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine