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Compound Detail

CHEMBL304970

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CC(CNc1ccnc2cc(Cl)ccc12)Nc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304970
Phase Preclinical
Structure Type MOL
InChI Key XKNOGHMSTRLFDI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
6.00
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N4
MW 397.31
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.46 8.435 3.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.5 nM 8.46 In vitro activity against Plasmodium falciparum D6 1597862
Plasmodium falciparum IC50 = 3.9 nM 8.41 In vitro activity against Plasmodium falciparum W-2 1597862

Literature References

PubMed DOI Target Context # Activities
1597862 10.1021/jm00089a025 Plasmodium berghei 3
1597862 10.1021/jm00089a025 Plasmodium falciparum 2
1597862 10.1021/jm00089a025 Unchecked 1

Data from ChEMBL 36 via Core Engine