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Compound Detail

CHEMBL531401

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CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL531401
Phase Preclinical
Structure Type MOL
InChI Key JKFJOGRDVPVUMJ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
6.03
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15Cl2N3O4
MW 444.27
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.14

Activity Summary

EC50 7 meas. best 6.69
IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 6.81 6.81 154.2 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.69 5.92 204.0 2
Plasmodium falciparum
CHEMBL364
 EC50 6.5 6.38 313.4 2
Streptokinase A
CHEMBL1293228
 EC50 5.24 5.24 5823.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 4.66 4.66 21672.0 1
Streptococcus
CHEMBL612313
 EC50 4.59 4.59 25732.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 154.2 nM 6.81 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Beta-2 adrenergic receptor EC50 = 204.0 nM 6.69 PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Plasmodium falciparum EC50 = 313.4 nM 6.5 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 551.0 nM 6.26 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Streptokinase A EC50 = 5823.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Beta-2 adrenergic receptor EC50 = 7060.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Streptococcus sp. 'group A' EC50 = 21672.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 25732.0 nM 4.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 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