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Compound Detail

CHEMBL699

ETOFYLLINE
🧪 Phase II
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🧪 Phase II
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL699
Name ETOFYLLINE
Phase Phase II
Structure Type MOL
InChI Key NWPRCRWQMGIBOT-UHFFFAOYSA-N

Known Names

Beta-hydroxyethyl theophylline Doxophylline metabolite m4 Etofilina Etofylline Frekaphyllin KT-200G NSC-113373 Oxyphyllin Phyllocormin n Soluphylline Theophylline isopropanolamine Theophylline related compound f +1 more
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
13
Known Names

Molecular Properties

224.2
MW (Da)
-1.57
ALogP
7
HBA
1
HBD
82.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -fylline

Extended Properties

Molecular Formula C9H12N4O3
MW 224.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.13

Activity Summary

Ki 4 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 4.76 4.76 17300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 17300.0 nM 4.76 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A2b Ki = 17300.0 nM 4.76 Antagonist activity against human adenosine A2B receptor 20537438

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1007/s00044-006-0141-7 Tissue 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
10411473 10.1021/jm980469t Unchecked 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
3806581 10.1021/jm00157a035 Unchecked 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine