Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL405845

FURAFYLLINE
🧪 Phase II
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase II
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405845
Name FURAFYLLINE
Phase Phase II
Structure Type MOL
InChI Key KGQZGCIVHYLPBH-UHFFFAOYSA-N

Known Names

Furafilina Furafylline
1
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

260.2
MW (Da)
0.37
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.72
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 C12H12N4O3
MW 260.25
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.60

Activity Summary

IC50 21 meas. best 6.52
Ki 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.52 5.641 300.0 21
Cytochrome P450 1A2
CHEMBL3356
 Ki 5.52 4.7767 3000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 300.0 nM 6.52 Inhibition of CYP1A2 (unknown origin) using luciferin tagged substrate preincuba... 26355532
Cytochrome P450 1A2 IC50 = 1300.0 nM 5.89 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate aft... 26962886
Cytochrome P450 1A2 IC50 = 1400.0 nM 5.85 Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxy-3-cyanocoumarin... 24793360
Cytochrome P450 1A2 IC50 = 1400.0 nM 5.85 Inhibition of human recombinant CYP1A2 using CEC as substrate incubated for 30 m... 27105029
Cytochrome P450 1A2 IC50 = 1500.0 nM 5.82 Inhibition of CYP1A2 (unknown origin) 26204510
Cytochrome P450 1A2 IC50 = 1900.0 nM 5.72 Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome ... -
Cytochrome P450 1A2 IC50 = 1900.0 nM 5.72 Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... -
Cytochrome P450 1A2 IC50 = 2200.0 nM 5.66 Extracellular Cytochrome P450 Inhibition Assay: Specific aspects of the incubati... -
Cytochrome P450 1A2 IC50 = 2300.0 nM 5.64 Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assa... 30615444
Cytochrome P450 1A2 IC50 = 2420.0 nM 5.62 Inhibition of human CYP1A2 expressed in baculovirus-infected insect microsomes 21384875
Cytochrome P450 1A2 IC50 = 2420.0 nM 5.62 Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ... 19049427
Cytochrome P450 1A2 IC50 = 2420.0 nM 5.62 Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ... 18763754
Cytochrome P450 1A2 IC50 = 2419.0 nM 5.62 Inhibition of human recombinant CYP1A2 expressed in insect microsomes 18672861
Cytochrome P450 1A2 IC50 = 2470.0 nM 5.61 Inhibition of CYP1A2 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrat... 37356344
Cytochrome P450 1A2 IC50 = 3040.0 nM 5.52 Inhibition of human CYP1A2 18324762
Cytochrome P450 1A2 IC50 = 3040.0 nM 5.52 Inhibition of human CYP1A2 21189020
Cytochrome P450 1A2 Ki = 3000.0 nM 5.52 Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyreso... 16248836
Cytochrome P450 1A2 IC50 = 3620.0 nM 5.44 Inhibition of CYP1A2 in human liver microsome 25082126
Cytochrome P450 1A2 IC50 = 3600.0 nM 5.44 Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethyla... 29779669
Cytochrome P450 1A2 IC50 = 4520.0 nM 5.34 Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substra... 30624919

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL5303304 Fibroblast 5
16248836 10.2174/138920005774330639 Cytochrome P450 1A2 4
18672861 10.1021/jm800377h Cytochrome P450 1A2 2
26222195 10.1021/acs.jmedchem.5b00494 Unchecked 2
21189020 10.1021/jm1009082 Cytochrome P450 1A2 1
21144625 10.1016/j.ejmech.2010.11.024 Liver microsomes 1
17417631 10.1038/nchembio873 Unchecked 1
19049427 10.1021/jm800888q Cytochrome P450 1A2 1
22541068 10.1021/jm300212s Solute carrier organic anion transporter family member 2B1 1
22541068 10.1021/jm300212s Solute carrier organic anion transporter family member 1B3 1
22541068 10.1021/jm300212s Solute carrier organic anion transporter family member 1B1 1
24079662 10.1021/jm401067s Cytochrome P450 3A4 1
24079662 10.1021/jm401067s Cytochrome P450 2D6 1
24079662 10.1021/jm401067s Cytochrome P450 2C9 1
37356344 10.1016/j.ejmech.2023.115584 Cytochrome P450 1A2 1
24793360 10.1021/jm500109z Cytochrome P450 1A2 1
25082126 10.1016/j.bmcl.2014.07.026 Cytochrome P450 1A2 1
18763754 10.1021/jm800683c Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine