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Compound Detail

CHEMBL578294

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COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578294
Phase Preclinical
Structure Type MOL
InChI Key SSTCHTLFFVJUGP-UHFFFAOYSA-N
11
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.15
ALogP
5
HBA
2
HBD
59.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O
MW 320.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.35

Activity Summary

IC50 20 meas. best 7.27
EC50 6 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.27 5.4178 54.0 9
Unchecked
CHEMBL612545
 EC50 6.92 5.7467 120.0 3
Plasmodium falciparum
CHEMBL364
 EC50 6.82 6.5067 150.8 3
Plasmodium falciparum
CHEMBL364
 IC50 6.51 6.51 311.4 1
Plasmodium yoelii
CHEMBL612889
 IC50 6.2 6.2 636.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.98 5.98 1044.8 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.53 5.53 2946.1 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.41 5.41 3856.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.36 5.36 4320.2 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.26 5.26 5521.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.25 5.25 5651.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
MRC5
CHEMBL614181
 IC50 4.87 4.87 13543.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 54.0 nM 7.27 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 67.0 nM 7.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked EC50 = 120.0 nM 6.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Plasmodium falciparum EC50 = 150.8 nM 6.82 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 311.4 nM 6.51 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 427.0 nM 6.37 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 467.0 nM 6.33 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium yoelii IC50 = 636.0 nM 6.2 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Unchecked IC50 = 699.0 nM 6.16 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Trypanosoma cruzi IC50 = 1044.85 nM 5.98 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 1140.0 nM 5.94 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Trypanosoma brucei brucei IC50 = 2946.14 nM 5.53 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 3856.7 nM 5.41 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. -
Unchecked EC50 = 4790.0 nM 5.32 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 5521.0 nM 5.26 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 5651.0 nM 5.25 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked EC50 = 10110.0 nM 5.0 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
MRC5 IC50 = 13543.17 nM 4.87 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
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/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 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1

Data from ChEMBL 36 via Core Engine