Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Hexane. 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 | |
|---|---|---|---|---|
| ▸ | AGTR1 known ✓ | P30556 | 1/20 | 0.43 |
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.41 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.38 |
| ▸ | BCAT2 | O15382 | 2/20 | 0.47 |
| ▸ | AGTR2 | P50052 | 1/20 | 0.43 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.38 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.38 |
| ▸ | CDK5 | Q00535 | 1/20 | 0.38 |
| ▸ | CDK5R1 | Q15078 | 1/20 | 0.38 |
| ▸ | MAP3K5 | Q99683 | 1/20 | 0.38 |
| ▸ | CDC25A | P30304 | 1/20 | 0.38 |
| ▸ | CYSLTR2 | Q9NS75 | 1/20 | 0.37 |
| ▸ | CYSLTR1 | Q9Y271 | 1/20 | 0.37 |
| ▸ | PTGDR2 | Q9Y5Y4 | 1/20 | 0.37 |
| ▸ | HTT | P42858 | 2/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | SUCNR1 | Q9BXA5 | 1/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL9091640 | 0.88 | MEN1 (0.51) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Water SCHEMBL9090686 | 0.80 | AGTR1 (0.68) | BCAT2AGTR1AGTR2DPP4CDC25A | |
| Hexane SCHEMBL9090961 | 0.78 | AGTR1 (0.45) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Hexane SCHEMBL9090041 | 0.77 | KMT2A (0.46) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Hexane SCHEMBL9091773 | 0.76 | AGTR1 (0.46) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Hexane SCHEMBL9371099 | 0.70 | AGTR1 (0.61) | AGTR1AGTR2MAPK1 | |
| Water SCHEMBL9090481 | 0.69 | AGTR1 (0.58) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Water SCHEMBL9091597 | 0.69 | AGTR1 (0.59) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Water SCHEMBL9091581 | 0.69 | AGTR1 (0.59) | AGTR1AGTR2MEN1KMT2AKDM4E | |
| Hexane SCHEMBL9089999 | 0.69 | SORT1 (0.47) | AGTR1AGTR2 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5571925-A | HORMONES INHIBITORS FOR HYPOTENSIVE AGENTS | ELI LILLY AND COMPANY (US) | 1996-11-05 | — | — | US | disclosed |
| US-5563278-A | Angiotensin II antagonists | ELI LILLY AND COMPANY (US) | 1996-10-08 | — | — | US | disclosed |
| EP-0438869-B1 | Improvements in and relating to angiotensin II antagonists | LILLY CO ELI (US) | 1994-12-14 | — | — | EP | disclosed |
| US-5312936-A | Hypotensive agents | ELI LILLY AND COMPANY (US) | 1994-05-17 | — | — | US | disclosed |
| US-5073566-A | Hypotensive agents | ELI LILLY AND COMPANY (US) | 1991-12-17 | — | — | US | disclosed |
| EP-0438869-A1 | Improvements in and relating to angiotensin II antagonists | ELI LILLY AND COMPANY (US) | 1991-07-31 | — | — | EP | disclosed |