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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | DRD2 known ✓ | P14416 | 8/20 | 0.57 |
| ▸ | DRD3 known ✓ | P35462 | 5/20 | 0.57 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.56 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.54 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.54 |
| ▸ | ADRA1B known ✓ | P35368 | 1/20 | 0.54 |
| ▸ | DRD4 known ✓ | P21917 | 3/20 | 0.52 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.52 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.56 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.56 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.56 |
| ▸ | MEN1 | O00255 | 1/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL8980616 | 0.96 | KDM4E (0.57) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| Hydrochloric Acid SCHEMBL8980645 | 0.85 | DRD2 (0.62) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| Hydrochloric Acid SCHEMBL8980898 | 0.82 | KDM4E (0.59) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| SCHEMBL8980624 | 0.81 | KDM4E (0.60) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| SCHEMBL11340988 | 0.79 | MAPT (0.65) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| SCHEMBL1388077 | 0.78 | DRD2 (0.70) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| Hydrochloric Acid SCHEMBL8980817 | 0.78 | HTR2A (0.57) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| Hydrochloric Acid SCHEMBL8980702 | 0.77 | DRD2 (0.69) | DRD2DRD3KDM4EALDH1A1TDP1 | |
| Hydrochloric Acid SCHEMBL9025955 | 0.77 | KDM4E (0.65) | DRD2KDM4EALDH1A1TDP1HTR1A | |
| SCHEMBL11340355 | 0.76 | MAPT (0.64) | KDM4EALDH1A1MEN1KMT2A |
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 |
|---|---|---|---|---|---|---|---|
| EP-0711288-A1 | PIPERAZINE DERIVATIVES AS ALPHA 1A-ADRENERGIC RECEPTOR ANTAGONISTS | RECORDATI INDUSTRIA CHIMICA E FARMACEUTICA S.p.a. (IT) | 1996-05-15 | — | — | EP | disclosed |
| WO-1995004049-A1 | PIPERAZINE DERIVATIVES AS α1A-ADRENERGIC RECEPTOR ANTAGONISTS | RECORDATI S.A., CHEMICAL AND PHARMACEUTICAL COMPANY (CH) | 1995-02-09 | — | — | WO | disclosed |