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Compound Detail

CHEMBL579105

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Cc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579105
Phase Preclinical
Structure Type MOL
InChI Key CTOCGJNJJGMVFB-UHFFFAOYSA-N
10
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.28
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.74
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 C18H17FN4
MW 308.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.82

Activity Summary

IC50 13 meas. best 7.03
EC50 5 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.14 6.5 72.2 3
Unchecked
CHEMBL612545
 IC50 7.03 6.0825 93.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.26 6.26 543.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.04 6.04 918.9 1
Plasmodium yoelii
CHEMBL612889
 IC50 5.96 5.96 1109.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.59 5.59 2573.3 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 5.39 4028.1 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.36 5.36 4398.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.32 5.32 4838.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.12 5.12 7584.6 1
Unchecked
CHEMBL612545
 EC50 4.98 4.97 10399.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 72.2 nM 7.14 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 93.0 nM 7.03 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 543.8 nM 6.26 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 664.0 nM 6.18 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 662.0 nM 6.18 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma cruzi IC50 = 918.94 nM 6.04 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium yoelii IC50 = 1109.0 nM 5.96 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Leishmania infantum IC50 = 2573.33 nM 5.59 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei rhodesiense IC50 = 4028.1 nM 5.39 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 4398.0 nM 5.36 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 4838.0 nM 5.32 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 5060.0 nM 5.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma brucei brucei IC50 = 7584.62 nM 5.12 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked EC50 = 10399.0 nM 4.98 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 11094.0 nM 4.96 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

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
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1

Data from ChEMBL 36 via Core Engine