Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Barbital. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | OPRD1 known ✓ | P41143 | 1/20 | 0.43 |
| ▸ | MMP8 known ✓ | P22894 | 4/20 | 0.39 |
| ▸ | MMP13 known ✓ | P45452 | 4/20 | 0.39 |
| ▸ | LMNA | P02545 | 2/20 | 0.94 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.48 |
| ▸ | TP53 | P04637 | 1/20 | 0.45 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.43 |
| ▸ | GABRB3 | P28472 | 1/20 | 0.43 |
| ▸ | GABRA2 | P47869 | 1/20 | 0.43 |
| ▸ | GABRB2 | P47870 | 1/20 | 0.43 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.41 |
| ▸ | MMP2 | P08253 | 5/20 | 0.39 |
| ▸ | MMP9 | P14780 | 5/20 | 0.39 |
| ▸ | MMP3 | P08254 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | TSHR | P16473 | 1/20 | 0.34 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| Barbital SCHEMBL3859278 | 0.97 | LMNA (1.00) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL43818 | 0.97 | LMNA (1.00) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL11328233 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL11319317 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL11212132 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL23533431 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL236590 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL11332231 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL11328256 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 | |
| Barbital SCHEMBL7592317 | 0.94 | LMNA (0.94) | LMNAALDH1A1TP53KDM4ECYP3A4 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1608339-B8 | PHARMACEUTICAL CO-CRYSTAL OF CELECOXIB-NICOTINAMIDE | MCNEIL PPC INC (US) | 2012-04-25 | — | — | EP | disclosed |
| EP-1608339-A1 | PHARMACEUTICAL CO-CRYSTAL COMPOSITIONS OF DRUGS SUCH AS CARBAMAZEPINE, CELECOXIB, OLANZAPINE, ITRACONAZOLE, TOPIRAMATE, MODAFINIL, 5-FLUOROURACIL, HYDROCHLOROTHIAZIDE, ACETAMINOPHEN, ASPIRIN, FLURBIPROFEN, PHENYTOIN AND IBUPROFEN | Transform Pharmaceuticals, Inc. (US) | 2005-12-28 | — | — | EP | disclosed |
| WO-2004078161-A1 | PHARMACEUTICAL CO-CRYSTAL COMPOSITIONS OF DRUGS SUCH AS CARBAMAZEPTINE, CELECOXIB, OLANZAPINE, ITRACONAZOLE, TOPIRAMATE, MODAFINIL, 5-FLUOROURACIL, HYDROCHLOROTHIAZIDE, ACETAMINOPHEN, ASPIRIN, FLURBIPROFEN, PHENYTOIN AND IBUPROFEN | TRANSFORM PHARMACEUTICALS, INC. (US) | 2004-09-16 | — | — | WO | disclosed |