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Compound Detail

CHEMBL4923809

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COc1nc(-c2cccc(C(=O)N3C[C@@H]4CC[C@H](C3)C(=O)N4)c2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4923809
Phase Preclinical
Structure Type MOL
InChI Key XYPCJOKTIAKMJP-KGLIPLIRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.64
ALogP
5
HBA
1
HBD
84.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN4O3
MW 370.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.32 6.205 478.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 478.6 nM 6.32 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h -
Plasmodium falciparum IC50 = 813.0 nM 6.09 Hit confirmation in dose-response curve in NF54 pLDH 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