Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Bicarbonate. 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 | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 1/20 | 0.38 |
| ▸ | CES1 | P23141 | 1/20 | 0.38 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.36 |
| ▸ | NFE2L2 | Q16236 | 1/20 | 0.36 |
| ▸ | PDK1 | Q15118 | 1/20 | 0.35 |
| ▸ | PDK2 | Q15119 | 1/20 | 0.35 |
| ▸ | PDK3 | Q15120 | 1/20 | 0.35 |
| ▸ | PDK4 | Q16654 | 1/20 | 0.35 |
| ▸ | EPHX1 | P07099 | 7/20 | 0.33 |
| ▸ | NPC1 | O15118 | 2/20 | 0.33 |
| ▸ | RAB9A | P51151 | 2/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
| ▸ | MAPT | P10636 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.33 |
| ▸ | HDAC8 | Q9BY41 | 1/20 | 0.32 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.32 |
| ▸ | SSTR4 | P31391 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL27490624 | 0.86 | RXFP1 (0.34) | CES2CES1KEAP1NFE2L2PDK1 | |
| SCHEMBL59958 | 0.86 | NOS3 (0.32) | ALDH1A1 | |
| SCHEMBL22068846 | 0.86 | NOS3 (0.32) | ALDH1A1 | |
| SCHEMBL18643888 | 0.86 | NOS3 (0.32) | ALDH1A1 | |
| Methyl Alcohol SCHEMBL28003807 | 0.83 | PDK1 (0.33) | PDK1PDK2PDK3PDK4EPHX1 | |
| Ammonia Solution, Strong SCHEMBL18669725 | 0.83 | NOS3 (0.31) | — | |
| SCHEMBL15641746 | 0.83 | NOS3 (0.33) | ALDH1A1 | |
| SCHEMBL15184 | 0.83 | — | — | |
| SCHEMBL9000709 | 0.77 | KEAP1 (0.39) | CES2CES1KEAP1NFE2L2PDK1 | |
| SCHEMBL554737 | 0.76 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1220841-A2 | TRIFLUOROMETHYL-SUBSTITUTED SPIROCYCLIC KETOENOLS | Bayer Aktiengesellschaft (DE) | 2002-07-10 | — | — | EP | disclosed |
| WO-2001023354-A2 | TRIFLUOROMETHYL-SUBSTITUTED SPIROCYCLIC KETOENOLS AND USE THEREOF AS PESTICIDES AND HERBICIDES | BAYER AKTIENGESELLSCHAFT (DE) | 2001-04-05 | — | — | WO | disclosed |
| EP-0418362-B1 | TRIFLUOROMETHYLCYCLOHEXANE DERIVATIVES | MERCK PATENT GMBH (DE) | 1995-01-04 | — | — | EP | disclosed |
| EP-0418362-A1 | TRIFLUOROMETHYLCYCLOHEXANE DERIVATIVES. | MERCK PATENT GMBH (DE) | 1991-03-27 | — | — | EP | disclosed |
| WO-1990012073-A1 | TRIFLUOROMETHYLCYCLOHEXANE DERIVATIVES | MERCK Patent Gesellschaft mit beschränkter Haftung (DE) | 1990-10-18 | — | — | WO | disclosed |
| EP-0300218-A1 | Use of substituted 1,4-naphthoquinones against nites and fungi | BAYER AG (DE) | 1989-01-25 | — | — | EP | disclosed |