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Compound Detail

CHEMBL601570

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O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(NC(=O)c2ccc(C3=NCCN3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601570
Phase Preclinical
Structure Type MOL
InChI Key SZLMSSKMAYFLBW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.89
ALogP
6
HBA
4
HBD
107.0
PSA (Ų)
0.46
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 C26H24N6O2
MW 452.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.65

Activity Summary

EC50 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.87 7.48 13.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 13.49 nM 7.87 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 81.9 nM 7.09 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine