Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 2/20 | 0.50 |
| ▸ | CA2 | P00918 | 2/20 | 0.50 |
| ▸ | CA9 | Q16790 | 2/20 | 0.50 |
| ▸ | CA7 | P43166 | 1/20 | 0.50 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.50 |
| ▸ | HTT | P42858 | 4/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.49 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.49 |
| ▸ | MAPT | P10636 | 1/20 | 0.49 |
| ▸ | GAA | P10253 | 1/20 | 0.48 |
| ▸ | THRB | P10828 | 1/20 | 0.48 |
| ▸ | CA12 | O43570 | 1/20 | 0.47 |
| ▸ | POLB | P06746 | 1/20 | 0.47 |
| ▸ | GRK2 | P25098 | 1/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL9768959 | 0.99 | CA1 (0.51) | CA1CA2CA9CA7CA14 | |
| Water SCHEMBL9769056 | 0.93 | KMT2A (0.55) | CA1CA2CA9HTTALDH1A1 | |
| SCHEMBL9769115 | 0.92 | KMT2A (0.56) | CA1CA2CA9HTTALDH1A1 | |
| Hydrochloric Acid SCHEMBL11274170 | 0.91 | KMT2A (0.55) | CA1CA2CA9HTTALDH1A1 | |
| SCHEMBL10351021 | 0.83 | POLB (0.58) | HTTALDH1A1KMT2AMAPTPOLB | |
| Ecabapide SCHEMBL29367974 | 0.82 | MAPT (0.56) | HTTALDH1A1KMT2AMAPTGAA | |
| Ecabapide SCHEMBL637042 | 0.82 | MAPT (0.56) | HTTALDH1A1KMT2AMAPTGAA | |
| Ecabapide SCHEMBL29367862 | 0.82 | MAPT (0.56) | HTTALDH1A1KMT2AMAPTGAA | |
| Hydrochloric Acid SCHEMBL6370914 | 0.82 | F2 (0.55) | HTTALDH1A1KMT2AMAPTMEN1 | |
| SCHEMBL9063049 | 0.82 | KMT2A (0.53) | CA1CA2CA9HTTALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| US-4985595-A | Anti-peptic Ulcer Agents | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 1991-01-15 | — | — | US | disclosed |