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Compound Detail

CHEMBL547833

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Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL547833
Phase Preclinical
Structure Type MOL
InChI Key VUXVPOKZPFOKOI-UHFFFAOYSA-N
Parent Compound CHEMBL534146
Active Moiety CHEMBL534146
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.68
ALogP
5
HBA
2
HBD
61.3
PSA (Ų)
0.72
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 C18H19ClN4O
MW 342.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.23

Activity Summary

EC50 7 meas. best 6.23
IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.23 6.13 584.0 2
Unchecked
CHEMBL612545
 EC50 5.68 5.2033 2111.0 3
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4060.0 1
HT-1080
CHEMBL614580
 EC50 4.59 4.59 25700.0 1
Nucleic Acid
CHEMBL345
 EC50 4.58 4.58 26500.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.36 4.36 43912.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 584.0 nM 6.23 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 926.0 nM 6.03 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 2111.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 4060.0 nM 5.39 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Unchecked EC50 = 9099.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 12937.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
HT-1080 EC50 = 25700.0 nM 4.59 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... -
Nucleic Acid EC50 = 26500.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 43912.0 nM 4.36 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine