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Compound Detail

CHEMBL2058827

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NCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(Cl)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058827
Phase Preclinical
Structure Type MOL
InChI Key RFFOACDYUIXWJH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
3.53
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClF2N5O
MW 417.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.4 8.4 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... 22524250
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... 22524250

Literature References

PubMed DOI Target Context # Activities
22524250 10.1021/jm300041e Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine