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Compound Detail

CHEMBL4986437

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CC(C)CCn1nnnc1[C@]1(N(C)C)CCCN(C(=O)c2cccn2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4986437
Phase Preclinical
Structure Type MOL
InChI Key FIGGXEKVAJOHED-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
1.75
ALogP
7
HBA
0
HBD
72.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H31N7O
MW 373.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.56 6.535 275.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 275.0 nM 6.56 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h -
Plasmodium falciparum IC50 = 309.0 nM 6.51 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 8
- 10.6019/CHEMBL4888484 HepG2 1

Data from ChEMBL 36 via Core Engine