Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | OPRM1 known ✓ | P35372 | 3/20 | 0.38 |
| ▸ | BACE1 | P56817 | 2/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.35 |
| ▸ | MAPT | P10636 | 3/20 | 0.35 |
| ▸ | LMNA | P02545 | 3/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.35 |
| ▸ | HTT | P42858 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.35 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.35 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
| ▸ | MEN1 | O00255 | 4/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.34 |
| ▸ | PHGDH | O43175 | 1/20 | 0.34 |
| ▸ | HTR2A | P28223 | 1/20 | 0.33 |
| ▸ | PTGDR2 | Q9Y5Y4 | 1/20 | 0.33 |
| ▸ | HDAC3 | O15379 | 1/20 | 0.33 |
| ▸ | HDAC1 | Q13547 | 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 | |
|---|---|---|---|---|
| SCHEMBL7749120 | 0.85 | OPRM1 (0.39) | OPRM1CYP2C19ALDH1A1MAPTLMNA | |
| SCHEMBL8368095 | 0.83 | OPRM1 (0.36) | OPRM1CYP2C19ALDH1A1MAPTLMNA | |
| SCHEMBL6544448 | 0.82 | BACE1 (0.56) | BACE1OPRM1ALDH1A1MAPTLMNA | |
| Water SCHEMBL6543265 | 0.80 | BACE1 (0.43) | BACE1CYP2C19ALDH1A1MAPTLMNA | |
| Water SCHEMBL8015570 | 0.77 | OPRM1 (0.39) | OPRM1CYP2C19ALDH1A1MAPTLMNA | |
| SCHEMBL6544547 | 0.76 | OPRM1 (0.39) | OPRM1CYP2C19ALDH1A1MAPTLMNA | |
| SCHEMBL8279670 | 0.73 | BACE1 (0.63) | BACE1ALDH1A1MAPTLMNAKDM4E | |
| SCHEMBL7751889 | 0.73 | MEN1 (0.55) | OPRM1CYP2C19ALDH1A1MAPTLMNA | |
| SCHEMBL3139632 | 0.71 | BACE1 (0.73) | BACE1ALDH1A1MAPTLMNAKDM4E | |
| SCHEMBL378736 | 0.71 | CYP2C19 (0.63) | OPRM1CYP2C19LMNACYP2D6MAPK1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20040220223-A1 | Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them | SANOFI-AVENTIS (FR) | 2004-11-04 | — | — | US | disclosed |
| US-6710042-B2 | PIPERIDINE DERIVATIVES; TREATMENT OF PSYCHOLOGICAL DISORDERS | SANOFI-SYNTHELABO (FR) | 2004-03-23 | — | — | US | disclosed |
| US-20020049329-A1 | Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them | SANOFI-AVENTIS (FR) | 2002-04-25 | — | — | US | disclosed |
| US-6291672-B1 | FOR THE PREPARATION OF DRUGS USEFUL IN THERAPY OF PSYCHIATRIC DISEASES, DISEASES OF PSYCHOSOMATIC ORIGIN, HYPERTENSION | SANOFI-SYNTHELABO (FR) | 2001-09-18 | — | — | US | disclosed |
| US-6028082-A | FOR TRATING PSYCHOLOGICAL DISORDERS | SANOFI-SYNTHELABO (FR) | 2000-02-22 | — | — | US | disclosed |
| US-5965580-A | TREATMENT OF SUBSTANCE P- AND NEUROKININ-DEPENDENT DISORDERS | SANOFI (FR) | 1999-10-12 | — | — | US | disclosed |
| US-5939411-A | PIPERIDINE DERIVATIVES SUBSTITUTED AT POSITION 4 WITH NEW FUNCTIONS OTHER THAN THOSE DESCRIBED PREVIOUSLY HAVE A HIGH AFFINITY FOR NEUROKININ RECEPTORS AND ARE USEFUL FOR TREATMENT OF SUBSTANCE P AND NEUROKININ DEPENDENT PATHOLOGIES | SANOFI (FR) | 1999-08-17 | — | — | US | disclosed |
| US-5830906-A | Piperidine derivatives, process for obtaining them and pharmaceutical compositions containing them | SANOFI (FR) | 1998-11-03 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20040220223-A1 | Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them | TACR2, BDKRB2, ACKR3 | OPRM1 252/4885BACE1 4721/4885CYP2C19 688/4885 |
| US-20020049329-A1 | Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them | TACR2, BDKRB2, ACKR3 | OPRM1 252/4885BACE1 4721/4885CYP2C19 688/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.