Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Acetonitrile. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.38 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.35 |
| ▸ | NOS3 | P29474 | 2/20 | 0.50 |
| ▸ | NOS2 | P35228 | 2/20 | 0.50 |
| ▸ | NOS1 | P29475 | 1/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 2/20 | 0.36 |
| ▸ | APOBEC3G | Q9HC16 | 1/20 | 0.36 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.36 |
| ▸ | UHRF1 | Q96T88 | 1/20 | 0.35 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.34 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | RECQL | P46063 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL7489 | 0.85 | — | — | |
| SCHEMBL1050198 | 0.85 | NOS3 (0.63) | NOS3NOS2NOS1MEN1KMT2A | |
| SCHEMBL9472907 | 0.85 | NOS3 (0.63) | NOS3NOS2NOS1MEN1KMT2A | |
| Hydrogen Sulfide SCHEMBL5051773 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A | |
| Iodide SCHEMBL20816339 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A | |
| Bromide SCHEMBL10623440 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A | |
| Hydrochloric Acid SCHEMBL458427 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1KDM4EMEN1 | |
| SCHEMBL19816355 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A | |
| Fluoride SCHEMBL893225 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A | |
| SCHEMBL487353 | 0.82 | NOS3 (0.60) | NOS3NOS2NOS1MEN1KMT2A |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5767264-A | ANTISENSE OLIGONUCLEOTIDES | MTA ZOZPONTI KEMIAI KUTATO INTEZET (HU) | 1998-06-16 | — | — | US | disclosed |
| EP-0681586-B1 | OLIGODEOXYNUCLEOTIDES CONTAINING 5-ALKYL-, 5-(1-ALKENYL)- AND 5-(1-ALKYNYL)PYRIMIDINES AND PHARMACEUTICAL COMPOSITIONS CONTAINING SUCH COMPOUNDS | MTA KOESPONTI KEMIAI KUTATO IN (HU) | 1998-03-18 | — | — | EP | disclosed |
| CN-1119017-A | Oligodeoxynucleotides containing 5-alkyl-,5(1-alkenyl)- and 5-(1-alkynyl)pyrimidines and pharmaceutical compositions containing such compounds | MTA KOEZPONTI KEMIAI KUTATO IN (HU) | 1996-03-20 | — | — | CN | disclosed |
| EP-0681586-A1 | OLIGODEOXYNUCLEOTIDES CONTAINING 5-ALKYL-, 5-(1-ALKENYL)- AND 5-(1-ALKYNYL)PYRIMIDINES AND PHARMACEUTICAL COMPOSITIONS CONTAINING SUCH COMPOUNDS | MTA Kösponti Kémiai Kutato Intézet (HU) | 1995-11-15 | — | — | EP | disclosed |
| WO-1994017094-A1 | OLIGODEOXYNUCLEOTIDES CONTAINING 5-ALKYL-, 5-(1-ALKENYL)- AND 5-(1-ALKYNYL)PYRIMIDINES AND PHARMACEUTICAL COMPOSITIONS CONTAINING SUCH COMPOUNDS | MTA KÖSPONTI KÉMIAI KUTATÓ INTÉZET (HU) | 1994-08-04 | — | — | WO | disclosed |