Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Heptane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.61 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.44 |
| ▸ | TSHR | P16473 | 4/20 | 0.61 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.53 |
| ▸ | DNM1 | Q05193 | 8/20 | 0.47 |
| ▸ | LMNA | P02545 | 2/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.44 |
| ▸ | SLC22A1 | O15245 | 1/20 | 0.44 |
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 | |
|---|---|---|---|---|
| Octane SCHEMBL4077297 | 0.96 | TSHR (0.67) | TSHRTHRBALDH1A1DNM1LMNA | |
| Heptane SCHEMBL349511 | 0.96 | TSHR (0.67) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexane SCHEMBL1484516 | 0.96 | TSHR (0.54) | TSHRTHRBALDH1A1DNM1LMNA | |
| Chloroform SCHEMBL28294775 | 0.96 | TSHR (0.67) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexadecane SCHEMBL2833679 | 0.96 | TSHR (0.67) | TSHRTHRBALDH1A1DNM1LMNA | |
| Heptane SCHEMBL11008818 | 0.93 | TSHR (0.53) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexane SCHEMBL6695824 | 0.92 | TSHR (0.50) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexane SCHEMBL4325387 | 0.92 | TSHR (0.58) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexane SCHEMBL4333874 | 0.92 | TSHR (0.58) | TSHRTHRBALDH1A1DNM1LMNA | |
| Hexane SCHEMBL55152 | 0.92 | TSHR (0.58) | TSHRTHRBALDH1A1DNM1LMNA |
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 |
|---|---|---|---|---|---|---|---|
| EP-0046641-B1 | NOVEL ANTIBIOTICS, THE MICROBIOLOGICAL PREPARATION OF ANTIBIOTICS, AND A NOVEL MICROORGANISM | THE UPJOHN COMPANY (US) | 1985-04-17 | — | — | EP | claimed |
| US-4335108-A | STREPTOMYCES CULTURE PRODUCT | THE UPJOHN COMPANY (US) | 1982-06-15 | — | — | US | claimed |
| EP-0046641-A2 | Novel antibiotics, the microbiological preparation of antibiotics, and a novel microorganism | THE UPJOHN COMPANY (US) | 1982-03-03 | — | — | EP | claimed |
| EP-0046641-B1 | NOVEL ANTIBIOTICS, THE MICROBIOLOGICAL PREPARATION OF ANTIBIOTICS, AND A NOVEL MICROORGANISM | THE UPJOHN COMPANY (US) | 1985-04-17 | — | — | EP | disclosed |
| US-4335108-A | STREPTOMYCES CULTURE PRODUCT | THE UPJOHN COMPANY (US) | 1982-06-15 | — | — | US | disclosed |
| EP-0046641-A2 | Novel antibiotics, the microbiological preparation of antibiotics, and a novel microorganism | THE UPJOHN COMPANY (US) | 1982-03-03 | — | — | EP | disclosed |