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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | IDO1 | P14902 | 3/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.39 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.39 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.39 |
| ▸ | ACHE | P22303 | 1/20 | 0.38 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.38 |
| ▸ | AGXT | P21549 | 2/20 | 0.38 |
| ▸ | LMNA | P02545 | 2/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | RAB9A | P51151 | 1/20 | 0.36 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.33 |
| ▸ | TSHR | P16473 | 1/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | HTT | P42858 | 1/20 | 0.33 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.33 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.33 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL12404659 | 0.98 | IDO1 (0.44) | IDO1ALDH1A1CYP1A2CYP2A6TAAR1 | |
| SCHEMBL4795994 | 0.87 | TSHR (0.41) | ALDH1A1CYP1A2ACHETDP1LMNA | |
| SCHEMBL14948315 | 0.87 | ALDH1A1 (0.38) | IDO1ALDH1A1CYP1A2CYP2A6TAAR1 | |
| Hydrochloric Acid SCHEMBL4803008 | 0.85 | KDM4E (0.44) | ALDH1A1CYP1A2TDP1TSHRHTT | |
| SCHEMBL15504886 | 0.80 | TP53 (0.43) | IDO1ALDH1A1CYP2A6TAAR1TDP1 | |
| Water SCHEMBL8530138 | 0.79 | KCNH2 (0.49) | IDO1ALDH1A1CYP2A6TAAR1AGXT | |
| Water SCHEMBL1973852 | 0.78 | KDM4E (0.52) | ALDH1A1CYP1A2ACHETDP1HTT | |
| Water SCHEMBL160569 | 0.78 | KDM4E (0.52) | ALDH1A1CYP1A2ACHETDP1HTT | |
| SCHEMBL12013796 | 0.76 | IDO1 (0.42) | IDO1ALDH1A1CYP1A2CYP2A6TAAR1 | |
| SCHEMBL29923478 | 0.76 | TAAR1 (0.40) | IDO1ALDH1A1CYP1A2CYP2A6TAAR1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0294651-B1 | PROCESS FOR THE PREPARATION OF (2,2)-PARACYCLOPHANE | UNION CARBIDE CORPORATION (US) | 1991-02-27 | — | — | EP | disclosed |