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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MCL1 known ✓ | Q07820 | 1/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.55 |
| ▸ | PTGER1 | P34995 | 2/20 | 0.52 |
| ▸ | MEN1 | O00255 | 2/20 | 0.51 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.51 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.51 |
| ▸ | CCR2 | P41597 | 2/20 | 0.50 |
| ▸ | HPGD | P15428 | 1/20 | 0.50 |
| ▸ | RXRA | P19793 | 1/20 | 0.50 |
| ▸ | RXRB | P28702 | 1/20 | 0.50 |
| ▸ | SGMS2 | Q8NHU3 | 2/20 | 0.49 |
| ▸ | CCR1 | P32246 | 1/20 | 0.48 |
| ▸ | MRGPRX4 | Q96LA9 | 1/20 | 0.48 |
| ▸ | FOLH1 | Q04609 | 1/20 | 0.48 |
| ▸ | LMNA | P02545 | 1/20 | 0.47 |
| ▸ | MAPT | P10636 | 1/20 | 0.47 |
| ▸ | RECQL | P46063 | 1/20 | 0.47 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.47 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.47 |
| ▸ | CLCN2 | P51788 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| SCHEMBL1388182 | 0.90 | PTGER1 (0.60) | KDM4EPTGER1MEN1KMT2ANPSR1 | |
| SCHEMBL8980717 | 0.86 | ENPP2 (0.56) | PTGER1MEN1KMT2ACCR2HPGD | |
| Water SCHEMBL8980729 | 0.86 | RXRA (0.52) | KDM4EPTGER1NPSR1RXRASGMS2 | |
| SCHEMBL5838915 | 0.82 | PTGER1 (0.51) | KDM4EPTGER1KMT2ARXRARXRB | |
| Water SCHEMBL8980772 | 0.82 | CAPN1 (0.55) | MEN1KMT2AMRGPRX4FOLH1 | |
| SCHEMBL8980678 | 0.80 | TP53 (0.66) | KDM4EMEN1KMT2ASGMS2MRGPRX4 | |
| SCHEMBL29433417 | 0.80 | SGMS2 (0.66) | KDM4EPTGER1KMT2ASGMS2FOLH1 | |
| SCHEMBL112903 | 0.80 | SGMS2 (0.66) | KDM4EPTGER1KMT2ASGMS2FOLH1 | |
| SCHEMBL2452396 | 0.79 | FOLH1 (0.56) | KDM4EPTGER1KMT2ARXRARXRB | |
| SCHEMBL5839101 | 0.79 | ALDH1A1 (0.59) | KDM4EPTGER1KMT2AHPGDRXRA |
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 |