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Compound Detail

CHEMBL3137614

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CO[C@@H](COc1cncc2nnc(-c3ccc(C#N)cc3)n12)c1ccc(F)c(F)c1

Basic Information

ChEMBL ID CHEMBL3137614
Phase Preclinical
Structure Type MOL
InChI Key PERKBMZWWUEZNJ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.71
ALogP
7
HBA
0
HBD
85.3
PSA (Ų)
0.48
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 C21H15F2N5O2
MW 407.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
EC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 40.0 nM 7.4 OSM: Erythrocyte assay. NF54 with 3H-Hypoxanthine at 72hr time point. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3137547 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine