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Compound Detail

CHEMBL124006

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CN(C)CCCNc1c2ccccc2nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124006
Phase Preclinical
Structure Type MOL
InChI Key VJGUBCUGFXDMEX-UHFFFAOYSA-N
14
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.75
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.57
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 C18H21N3
MW 279.39
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.79

Activity Summary

IC50 23 meas. best 8.37
EC50 10 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-AA8
CHEMBL614555
 IC50 8.37 8.37 4.3 1
Plasmodium falciparum
CHEMBL364
 EC50 7.49 6.585 32.7 4
Plasmodium falciparum
CHEMBL364
 IC50 7.23 6.45 59.0 8
Plasmodium berghei
CHEMBL612653
 IC50 6.53 6.53 292.2 1
BJ
CHEMBL614358
 EC50 6.34 5.7 454.0 4
Hexose transporter 1
CHEMBL4697
 IC50 6.08 6.08 829.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 6.0 1000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.99 5.99 1014.2 1
Unchecked
CHEMBL612545
 IC50 5.93 4.7425 1174.9 4
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.81 5.81 1558.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.65 5.65 2248.0 1
MRC5
CHEMBL614181
 IC50 5.54 5.54 2865.0 1
Unchecked
CHEMBL612545
 EC50 5.46 5.395 3460.0 2
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
 IC50 4.75 4.75 18000.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.59 4.59 25840.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-AA8 IC50 = 4.3 nM 8.37 Inhibitory activity of compound for AA8 cells to reduce cell density by 50% (exp... 2909741
Plasmodium falciparum EC50 = 32.7 nM 7.49 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 59.0 nM 7.23 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 130.3 nM 6.88 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum IC50 = 190.0 nM 6.72 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum EC50 = 235.0 nM 6.63 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 236.8 nM 6.63 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium berghei IC50 = 292.2 nM 6.53 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Plasmodium falciparum IC50 = 360.0 nM 6.44 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum EC50 = 387.0 nM 6.41 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
BJ EC50 = 454.0 nM 6.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Plasmodium falciparum IC50 = 594.0 nM 6.23 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Hexose transporter 1 IC50 = 829.0 nM 6.08 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 1014.25 nM 5.99 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum IC50 = 1074.0 nM 5.97 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 1174.9 nM 5.93 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 1558.0 nM 5.81 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Plasmodium falciparum EC50 = 1560.0 nM 5.81 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
BJ EC50 = 1915.0 nM 5.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

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/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
2909741 10.1021/jm00121a007 Unchecked 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1

Data from ChEMBL 36 via Core Engine