Known targets — ChEMBL curated mechanism
GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQ
The experimentally established mechanism targets of Water. 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 | |
|---|---|---|---|---|
| ▸ | GABRA1 known ✓ | P14867 | 1/20 | 0.33 |
| ▸ | GABRB2 known ✓ | P47870 | 1/20 | 0.33 |
| ▸ | ACHE | P22303 | 3/20 | 0.46 |
| ▸ | CA2 | P00918 | 3/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.39 |
| ▸ | CA12 | O43570 | 2/20 | 0.39 |
| ▸ | CA14 | Q9ULX7 | 2/20 | 0.39 |
| ▸ | HIF1A | Q16665 | 2/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.39 |
| ▸ | NPC1 | O15118 | 1/20 | 0.39 |
| ▸ | GMNN | O75496 | 1/20 | 0.39 |
| ▸ | EGFR | P00533 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 1/20 | 0.39 |
| ▸ | FYN | P06241 | 1/20 | 0.39 |
| ▸ | POLB | P06746 | 1/20 | 0.39 |
| ▸ | CA3 | P07451 | 1/20 | 0.39 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.39 |
| ▸ | MAPT | P10636 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL2486358 | 0.80 | CHRNB4 (0.38) | ACHEALDH1A1ALOX15TDP1HIF1A | |
| SCHEMBL9351816 | 0.78 | ACHE (0.43) | ACHECA2ALDH1A1ALOX15TDP1 | |
| SCHEMBL9412058 | 0.77 | ACHE (0.46) | ACHECA2ALDH1A1ALOX15TDP1 | |
| Hydrochloric Acid SCHEMBL9950006 | 0.77 | ACHE (0.42) | ACHECA2ALDH1A1ALOX15TDP1 | |
| Water SCHEMBL11596575 | 0.74 | ACHE (0.41) | ACHECA2ALDH1A1ALOX15TDP1 | |
| Water SCHEMBL11573820 | 0.73 | DNM1 (0.46) | ACHEALDH1A1TDP1KDM4ELMNA | |
| SCHEMBL9712027 | 0.71 | ACHE (0.43) | ACHECA2ALDH1A1ALOX15TDP1 | |
| SCHEMBL10931474 | 0.70 | ACHE (0.52) | ACHECA2ALDH1A1ALOX15TDP1 | |
| SCHEMBL8724592 | 0.70 | GABRA1 (0.41) | ACHEALDH1A1MAPTL3MBTL1TP53 | |
| SCHEMBL9051146 | 0.70 | TSHR (0.41) | ALDH1A1LMNACYP3A4TSHRCYP2D6 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2003029338-A1 | COMPOUNDS BASED ON POLYORGANOSILOXANES, METHODS FOR PRODUCTION AND USE THEREOF | GE BAYER SILICONES GMBH & CO. KG (DE) | 2003-04-10 | — | — | WO | disclosed |
| US-4076648-A | LIPOPHILIC NONIONIC SURFACTANT DISPERSED IN A NON-EMULSIFIED POLYSILOXANE | UNION CARBIDE CORPORATION (US) | 1978-02-28 | — | — | US | disclosed |