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Compound Detail

CHEMBL1256788

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CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256788
Phase Preclinical
Structure Type MOL
InChI Key FKUVCCNCUAFKAH-YDALLXLXSA-N
Parent Compound CHEMBL22778
Active Moiety CHEMBL22778
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.51
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25ClFNO
MW 301.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.3 6.3 5.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by fi... 20547797
Plasmodium falciparum IC50 = 398.11 nM 6.4 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 630.96 nM 6.2 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
17417631 10.1038/nchembio873 Unchecked 1
20547797 10.1128/aac.00431-10 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine