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 | |
|---|---|---|---|---|
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.68 |
| ▸ | PTPN1 | P18031 | 4/20 | 0.75 |
| ▸ | USP2 | O75604 | 2/20 | 0.75 |
| ▸ | LMNA | P02545 | 2/20 | 0.75 |
| ▸ | HIF1A | Q16665 | 2/20 | 0.75 |
| ▸ | NT5E | P21589 | 2/20 | 0.75 |
| ▸ | TOP2A | P11388 | 2/20 | 0.75 |
| ▸ | RELA | Q04206 | 1/20 | 0.75 |
| ▸ | SLC10A1 | Q14973 | 2/20 | 0.69 |
| ▸ | ALB | P02768 | 2/20 | 0.68 |
| ▸ | GPBAR1 | Q8TDU6 | 2/20 | 0.68 |
| ▸ | AKR1B10 | O60218 | 1/20 | 0.68 |
| ▸ | POLB | P06746 | 1/20 | 0.68 |
| ▸ | GLI1 | P08151 | 1/20 | 0.68 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.68 |
| ▸ | RORC | P51449 | 1/20 | 0.68 |
| ▸ | SAE1 | Q9UBE0 | 1/20 | 0.68 |
| ▸ | UBA2 | Q9UBT2 | 1/20 | 0.68 |
| ▸ | CA9 | Q16790 | 4/20 | 0.66 |
| ▸ | CES2 | O00748 | 1/20 | 0.65 |
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 | |
|---|---|---|---|---|
| SCHEMBL16994315 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL15120375 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL16983599 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL13573802 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL2733084 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL6112842 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL13098063 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL214201 | 0.99 | PTPN1 (0.76) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL5956480 | 0.93 | PTPN1 (0.72) | PTPN1USP2LMNAHIF1ANT5E | |
| SCHEMBL210109 | 0.92 | PTPN1 (0.73) | PTPN1USP2LMNAHIF1ANT5E |
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 |
|---|---|---|---|---|---|---|---|
| WO-1998043936-A2 | IMPROVED METHODS OF MANUFACTURING BETULINIC ACID | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) | 1998-10-08 | — | — | WO | disclosed |
| US-5804575-A | Methods of manufacturing betulinic acid | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) | 1998-09-08 | — | — | US | disclosed |