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Compound Detail

CHEMBL459780

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O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459780
Phase Preclinical
Structure Type MOL
InChI Key YVSRGOWJPQLBKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.83
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.46
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 C20H15F3N6O2
MW 428.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.46

Activity Summary

Ki 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.8 9.8 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.16 nM 9.8 Inhibition of bovine spleen adenosine deaminase type 9 by spectrophotometry 19226143

Literature References

PubMed DOI Target Context # Activities
19226143 10.1021/jm801427r Rattus norvegicus 21
19226143 10.1021/jm801427r Unchecked 1

Data from ChEMBL 36 via Core Engine