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Compound Detail

CHEMBL291059

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CC(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291059
Phase Preclinical
Structure Type MOL
InChI Key OBFAZXJZCQDBEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.89
ALogP
6
HBA
3
HBD
99.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25F3N4O3
MW 438.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

Ki 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AMP deaminase 3
CHEMBL2912
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AMP deaminase 3 Ki = 1200.0 nM 5.92 Inhibitory activity against porcine heart or recombinant human E-type AMPDA 10780908

Literature References

PubMed DOI Target Context # Activities
10780908 10.1021/jm9905413 AMP deaminase 3 1
10780908 10.1021/jm9905413 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine