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Compound Detail

CHEMBL587083

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CNCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587083
Phase Preclinical
Structure Type MOL
InChI Key DSQFFQFYQVGMPS-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

249.8
MW (Da)
2.91
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.80
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 C13H16ClN3
MW 249.75
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 7.64
EC50 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.64 7.114 23.0 5
Plasmodium falciparum
CHEMBL364
 EC50 7.08 6.72 82.2 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.42 5.42 3815.4 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.41 5.41 3915.2 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.78 4.78 16524.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 23.0 nM 7.64 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 40.0 nM 7.4 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 44.0 nM 7.36 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum EC50 = 82.2 nM 7.08 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 82.2 nM 7.08 Antiplasmodial activity against Plasmodium falciparum 3D7 24909679
Plasmodium falciparum IC50 = 155.0 nM 6.81 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 437.0 nM 6.36 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1000.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei brucei IC50 = 3815.36 nM 5.42 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 3915.16 nM 5.41 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 16524.23 nM 4.78 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Glucose transporter 2
24909679 10.1016/j.bmc.2014.05.007 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 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/CHEMBL3301451 Plasmodium falciparum 2
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine