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Compound Detail

CHEMBL582547

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Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Nc3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582547
Phase Preclinical
Structure Type MOL
InChI Key PNOKFRCVUHGEFF-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.24
ALogP
5
HBA
3
HBD
82.2
PSA (Ų)
0.63
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 C20H22N6O
MW 362.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 13 meas. best 7.22
EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 6.0225 60.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.01 6.01 972.9 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.99 5.99 1027.4 1
Plasmodium falciparum
CHEMBL364
 EC50 5.94 5.94 1150.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.9 5.9 1250.1 1
Leishmania infantum
CHEMBL612848
 IC50 5.36 5.36 4320.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.26 5.26 5542.7 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
MRC5
CHEMBL614181
 IC50 4.62 4.62 23775.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 78.0 nM 7.11 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 972.9 nM 6.01 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma cruzi IC50 = 1027.37 nM 5.99 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 1150.0 nM 5.94 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1250.09 nM 5.9 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 4320.24 nM 5.36 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 5542.7 nM 5.26 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 12110.0 nM 4.92 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14560.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 23775.91 nM 4.62 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 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
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine