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Compound Detail

CHEMBL267880

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Cc1ccc(C)c(COc2ccc(C)nc2NC(P(=O)(O)O)P(=O)(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267880
Phase Preclinical
Structure Type MOL
InChI Key VRNLNPMWYDLJLP-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
2.64
ALogP
5
HBA
5
HBD
149.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2O7P2
MW 416.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 4 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.01 4.005 98000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 98000.0 nM 4.01 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772

Literature References

PubMed DOI Target Context # Activities
17149863 10.1021/jm060492b Escherichia coli 3
19053772 10.1021/jm8009074 Unchecked 2
19053772 10.1021/jm8009074 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine