Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of 1-Methylxanthine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.44 |
| ▸ | ADORA2B | P29275 | 10/20 | 0.84 |
| ▸ | ADORA2A | P29274 | 6/20 | 0.84 |
| ▸ | ADORA3 | P0DMS8 | 7/20 | 0.56 |
| ▸ | PDE4A | P27815 | 4/20 | 0.56 |
| ▸ | PDE4B | Q07343 | 4/20 | 0.56 |
| ▸ | PDE4C | Q08493 | 4/20 | 0.56 |
| ▸ | PDE4D | Q08499 | 4/20 | 0.56 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.45 |
| ▸ | ALPL | P05186 | 1/20 | 0.44 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.44 |
| ▸ | ADORA1 | P30542 | 1/20 | 0.44 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.44 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.44 |
| ▸ | LMNA | P02545 | 1/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
| ▸ | TSHR | P16473 | 1/20 | 0.44 |
| ▸ | BLM | P54132 | 1/20 | 0.44 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| 1-Methylxanthine SCHEMBL10996 | 0.92 | ADORA2B (1.00) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL9682658 | 0.90 | ADORA2B (0.96) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL28309011 | 0.90 | ADORA2B (0.96) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL27529726 | 0.90 | ADORA2B (0.96) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL7270651 | 0.84 | ADORA2B (0.77) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL27663813 | 0.84 | ADORA2B (0.77) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL16859909 | 0.82 | ADORA2B (0.79) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 1-Methylxanthine SCHEMBL29001829 | 0.82 | ADORA2B (0.79) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| 3-Methylxanthine SCHEMBL1892894 | 0.81 | ADORA2B (0.77) | ADORA2BADORA2AADORA3PDE4APDE4B | |
| Theophylline Anhydrous SCHEMBL1128138 | 0.81 | ADORA2A (0.77) | ADORA2BADORA2AADORA3PDE4APDE4B |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-111632601-A | Perovskite Fenton catalyst and preparation method and application thereof | 中国科学院生态环境研究中心 | 2020-09-08 | — | — | CN | claimed |