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Compound Detail

CHEMBL139814

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CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139814
Phase Preclinical
Structure Type MOL
InChI Key NWXPPEZYAMLJBW-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.94
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O
MW 306.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.62

Activity Summary

IC50 9 meas. best 6.22
EC50 2 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.83 6.655 148.2 2
Plasmodium falciparum
CHEMBL364
 IC50 6.22 5.8975 600.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.47 5.4 3360.0 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.4 4.4 40000.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 4.16 4.16 69500.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 148.2 nM 6.83 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 332.0 nM 6.48 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 600.0 nM 6.22 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum IC50 = 1100.0 nM 5.96 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Plasmodium falciparum IC50 = 1230.0 nM 5.91 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Plasmodium falciparum IC50 = 3130.0 nM 5.5 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Trypanosoma brucei brucei IC50 = 3360.0 nM 5.47 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 4700.0 nM 5.33 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Sphingosine 1-phosphate receptor 1 IC50 = 40000.0 nM 4.4 PubChem BioAssay. Late-stage counterscreen for antagonists of kappa opioid recep... -
Delta-type opioid receptor IC50 = 69500.0 nM 4.16 PubChem BioAssay. Late-stage results from the probe development effort to identi... -
Unchecked IC50 = 90000.0 nM 4.05 Inhibitory activity against CDK4 using recombinant human cyclin D2-CDK4 complex ... 11741479

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Plasmodium falciparum 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3832761 HepG2 2
- 10.6019/CHEMBL3832761 Plasmodium berghei 2
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
11741479 10.1021/jm0103256 Unchecked 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J Unchecked 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine