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Compound Detail

CHEMBL330335

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CCCn1c(=O)c2nc(CCNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330335
Phase Preclinical
Structure Type MOL
InChI Key QNIVOVVBDSGOEM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
1.34
ALogP
8
HBA
2
HBD
135.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN5O5S
MW 465.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.16
Kd 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Kd 8.96 8.96 1.1 1
Adenosine receptor A1
CHEMBL226
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 1.1 nM 8.96 Specific binding of [3H]CPX to the A1-adenosine receptor 8064798
Adenosine receptor A1 IC50 = 700.0 nM 6.16 Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 M... 8064798

Literature References

PubMed DOI Target Context # Activities
8064798 10.1021/jm00043a010 Adenosine receptor A1 3

Data from ChEMBL 36 via Core Engine