Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.51 |
| ▸ | SLC6A4 known ✓ | P31645 | 4/20 | 0.50 |
| ▸ | SLC6A2 known ✓ | P23975 | 3/20 | 0.50 |
| ▸ | HTR2A known ✓ | P28223 | 3/20 | 0.50 |
| ▸ | HTR2B known ✓ | P41595 | 3/20 | 0.50 |
| ▸ | SLC6A3 known ✓ | Q01959 | 3/20 | 0.50 |
| ▸ | SCN5A known ✓ | Q14524 | 2/20 | 0.50 |
| ▸ | CACNA1F known ✓ | O60840 | 1/20 | 0.50 |
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.50 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.50 |
| ▸ | CHRM4 known ✓ | P08173 | 1/20 | 0.50 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.50 |
| ▸ | CHRM5 known ✓ | P08912 | 1/20 | 0.50 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.50 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.50 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.50 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.50 |
| ▸ | TACR1 known ✓ | P25103 | 1/20 | 0.50 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.50 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.50 |
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 SCHEMBL4426451 | 1.00 | GRK2 (0.55) | GRK2CYP3A4MEN1KMT2ATP53 | |
| Water SCHEMBL7100677 | 1.00 | GRK2 (0.55) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL7035325 | 0.98 | GRK2 (0.56) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL4428153 | 0.98 | GRK2 (0.56) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL1945968 | 0.98 | GRK2 (0.56) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL1096634 | 0.98 | GRK2 (0.56) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL4429628 | 0.98 | GRK2 (0.56) | GRK2CYP3A4MEN1KMT2ATP53 | |
| Cadaverine Tartrate SCHEMBL8195310 | 0.87 | GRK2 (0.47) | GRK2CYP3A4MEN1KMT2ATP53 | |
| SCHEMBL27611853 | 0.86 | GRK2 (0.47) | GRK2CYP3A4MEN1KMT2ATP53 | |
| Tert-Butyl Formate SCHEMBL27970140 | 0.84 | GRK2 (0.47) | GRK2CYP3A4MEN1KMT2ATP53 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0969002-B1 | L-tartrate of trans-(-)-4-(4-fluorophenyl)-3-hydroxymethyl-piperidine compound and process for preparing the same | SUMIKA FINE CHEMICALS CO LTD (JP) | 2003-08-27 | — | — | EP | disclosed |
| US-20020028944-A1 | L-tartrate of trans-(-)-4-(4-fluorophenyl)-3-hydroxymethylpiperidine compound and process for preparing the same | SUMIKA FINE CHEMICALS CO., LTD. | 2002-03-07 | — | — | US | disclosed |
| US-6316628-B1 | REACTING A TRANS-(.+-.)-4-(4-FLUOROPHENYL)-3-HYDROXYMETHYLPIPERIDINE COMPOUND WITH L-TARTARIC ACID IN METHANOL, OR A MIXED SOLVENT OF METHANOL AND ISOPROPYL ALCOHOL OR ACETONE | SUMIKA FINE CHEMICALS CO., LTD. (JP) | 2001-11-13 | — | — | US | disclosed |
| EP-0969002-A1 | L-tartrate of trans-(-)-4-(4-fluorophenyl)-3-hydroxymethyl-piperidine compound and process for preparing the same | SUMIKA FINE CHEMICALS Co., Ltd. (JP) | 2000-01-05 | — | — | EP | 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 (1 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-20020028944-A1 | L-tartrate of trans-(-)-4-(4-fluorophenyl)-3-hydroxymethylpiperidine compound and process for preparing the same | TPH1, TPH2, TKT | MEN1 3725/4885SLC6A4 17/4885SLC6A2 69/4885 |
“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.