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Compound Detail

CHEMBL535411

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Cl.Cl.N=C(NC1CC1)c1ccc(N2CCCN(c3ccc(C(=N)NC4CC4)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535411
Phase Preclinical
Structure Type MOL
InChI Key ROULQWLRTJGQGT-UHFFFAOYSA-N
Parent Compound CHEMBL9025
Active Moiety CHEMBL9025
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
3.56
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.43
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 C25H34Cl2N6
MW 489.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.51 6.51 306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 306.0 nM 6.51 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134

Literature References

PubMed DOI Target Context # Activities
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine