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Compound Detail

CHEMBL605751

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c1ccc(Cn2c(N=Nc3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605751
Phase Preclinical
Structure Type MOL
InChI Key DAEPSCKFIWDJAQ-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
8.40
ALogP
5
HBA
1
HBD
54.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23N5
MW 453.55
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

IC50 12 meas. best 7.19
EC50 4 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.43 6.62 36.8 4
Plasmodium falciparum
CHEMBL364
 IC50 7.19 7.045 64.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.87 6.87 136.1 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.66 6.66 216.9 1
MRC5
CHEMBL614181
 IC50 6.41 6.41 389.4 1
Unchecked
CHEMBL612545
 IC50 6.12 5.67 760.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.06 6.06 879.5 1
Leishmania infantum
CHEMBL612848
 IC50 5.52 5.52 3006.8 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.87 4.87 13480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 36.8 nM 7.43 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 48.0 nM 7.32 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 64.0 nM 7.19 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 125.0 nM 6.9 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Trypanosoma cruzi IC50 = 136.07 nM 6.87 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 216.91 nM 6.66 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
MRC5 IC50 = 389.41 nM 6.41 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Plasmodium falciparum EC50 = 669.0 nM 6.17 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 760.0 nM 6.12 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 879.54 nM 6.06 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum EC50 = 2734.0 nM 5.56 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 2840.0 nM 5.55 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 2930.0 nM 5.53 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 3006.81 nM 5.52 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 3300.0 nM 5.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Toxoplasma gondii IC50 = 13480.0 nM 4.87 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine