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 | |
|---|---|---|---|---|
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.39 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.38 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.37 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.37 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.45 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.45 |
| ▸ | CASP1 | P29466 | 1/20 | 0.45 |
| ▸ | CASP7 | P55210 | 1/20 | 0.45 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.45 |
| ▸ | ENPP2 | Q13822 | 2/20 | 0.44 |
| ▸ | TSHR | P16473 | 2/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.39 |
| ▸ | ORAI1 | Q96D31 | 1/20 | 0.38 |
| ▸ | ORAI2 | Q96SN7 | 1/20 | 0.38 |
| ▸ | ORAI3 | Q9BRQ5 | 1/20 | 0.38 |
| ▸ | LIPG | Q9Y5X9 | 1/20 | 0.38 |
| ▸ | CA4 | P22748 | 1/20 | 0.38 |
| ▸ | CA6 | P23280 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL29780861 | 0.97 | CYP3A4 (0.47) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| SCHEMBL56105 | 0.97 | CYP3A4 (0.47) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL731024 | 0.95 | CYP3A4 (0.46) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL29955380 | 0.95 | CYP3A4 (0.46) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| Alcohol SCHEMBL29246863 | 0.88 | ENPP2 (0.45) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| SCHEMBL3324879 | 0.86 | ENPP2 (0.39) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| Sulfuric Acid SCHEMBL17580241 | 0.86 | GAA (0.41) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| Bicarbonate SCHEMBL28659065 | 0.84 | ALDH1A1 (0.38) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| SCHEMBL9811292 | 0.84 | MEN1 (0.39) | CYP3A4ALOX15CASP1CASP7SMN1; SMN2 | |
| SCHEMBL29384186 | 0.83 | ENPP2 (0.44) | ENPP2TSHRALDH1A1LIPGCA4 |
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-2124913-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | Novartis AG (CH) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008077597-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | NOVARTIS AG (CH) | 2008-07-03 | — | — | WO | disclosed |