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Compound Detail

CHEMBL5198830

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CCCn1c(=O)c2[nH]c(-c3cccc(S(=O)(=O)F)c3)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198830
Phase Preclinical
Structure Type MOL
InChI Key JBZRNNQMLIEBDY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.03
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19FN4O4S
MW 394.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

Ki 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.8 6.41 158.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 158.49 nM 6.8 Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO c... 35923720
Adenosine receptor A2b Ki = 954.99 nM 6.02 Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO c... 35923720

Literature References

PubMed DOI Target Context # Activities
35923720 10.1039/d2md00132b Adenosine receptor A2b 3
35923720 10.1039/d2md00132b Adenosine receptor A2a 2
35923720 10.1039/d2md00132b Adenosine receptor A1 2
35923720 10.1039/d2md00132b Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine