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Compound Detail

CHEMBL583555

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Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583555
Phase Preclinical
Structure Type MOL
InChI Key MLCOGORERKDZTI-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
4.44
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3
MW 287.37
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.80

Activity Summary

IC50 11 meas. best 5.92
EC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.51 6.2533 308.2 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.92 5.92 1192.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.84 5.705 1445.0 2
Unchecked
CHEMBL612545
 IC50 5.58 5.3575 2630.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.39 5.39 4086.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.36 5.36 4320.2 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.34 5.34 4560.5 1
MRC5
CHEMBL614181
 IC50 4.94 4.94 11372.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 308.2 nM 6.51 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 431.0 nM 6.37 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Trypanosoma brucei rhodesiense IC50 = 1191.96 nM 5.92 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum EC50 = 1310.0 nM 5.88 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1445.0 nM 5.84 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 2630.0 nM 5.58 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 2716.95 nM 5.57 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Trypanosoma brucei brucei IC50 = 4086.68 nM 5.39 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 4270.0 nM 5.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 4320.24 nM 5.36 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 4560.49 nM 5.34 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 4520.0 nM 5.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 7260.0 nM 5.14 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 11372.38 nM 4.94 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
- 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/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine