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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CAPN1 | P07384 | 1/20 | 0.55 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.48 |
| ▸ | FOLH1 | Q04609 | 1/20 | 0.46 |
| ▸ | ADAMTS4 | O75173 | 1/20 | 0.46 |
| ▸ | MMP13 | P45452 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.46 |
| ▸ | HCAR2 | Q8TDS4 | 1/20 | 0.46 |
| ▸ | KEAP1 | Q14145 | 2/20 | 0.45 |
| ▸ | NFE2L2 | Q16236 | 2/20 | 0.45 |
| ▸ | PTGER3 | P43115 | 1/20 | 0.45 |
| ▸ | MEN1 | O00255 | 1/20 | 0.45 |
| ▸ | CASP3 | P42574 | 1/20 | 0.45 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.45 |
| ▸ | SENP8 | Q96LD8 | 1/20 | 0.45 |
| ▸ | SENP7 | Q9BQF6 | 1/20 | 0.45 |
| ▸ | SENP6 | Q9GZR1 | 1/20 | 0.45 |
| ▸ | MRGPRX4 | Q96LA9 | 1/20 | 0.45 |
| ▸ | SYK | P43405 | 1/20 | 0.45 |
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 | |
|---|---|---|---|---|
| SCHEMBL1388149 | 0.91 | CAPN1 (0.60) | CAPN1FOLH1ALDH1A1HCAR2MEN1 | |
| Water SCHEMBL8980780 | 0.84 | CAPN1 (0.49) | CAPN1CYP19A1ADAMTS4MMP13KEAP1 | |
| Water SCHEMBL8980729 | 0.84 | RXRA (0.52) | FOLH1HCAR2 | |
| Water SCHEMBL8980734 | 0.82 | KDM4E (0.55) | FOLH1MEN1KMT2AMRGPRX4 | |
| SCHEMBL7787014 | 0.82 | CAPN1 (0.57) | CAPN1ALDH1A1 | |
| SCHEMBL8980573 | 0.81 | LRRK2 (0.54) | KEAP1NFE2L2MRGPRX4 | |
| SCHEMBL26358063 | 0.81 | MRGPRX4 (0.57) | CAPN1FOLH1ALDH1A1MEN1CASP3 | |
| SCHEMBL8980717 | 0.81 | ENPP2 (0.56) | MEN1KMT2AMRGPRX4 | |
| SCHEMBL26358129 | 0.80 | MRGPRX4 (0.60) | CAPN1MEN1CASP3KMT2ASENP8 | |
| SCHEMBL27844221 | 0.80 | MRGPRX4 (0.56) | CAPN1FOLH1ALDH1A1MEN1CASP3 |
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 |