Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Benzene. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 8)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.56 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.35 |
| ▸ | TRPA1 | O75762 | 2/20 | 0.35 |
| ▸ | LMNA | P02545 | 1/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
| ▸ | TSHR | P16473 | 2/20 | 0.33 |
| ▸ | TP53 | P04637 | 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL1928156 | 0.94 | ALDH1A1 (0.62) | ALDH1A1CYP2A6TRPA1LMNAALOX5 | |
| Benzene SCHEMBL6526977 | 0.94 | ALDH1A1 (0.62) | ALDH1A1CYP2A6TRPA1LMNAALOX5 | |
| Water SCHEMBL727069 | 0.82 | — | — | |
| Water SCHEMBL2054243 | 0.82 | ALDH1A1 (0.83) | ALDH1A1TRPA1MAPK1TSHR | |
| Water SCHEMBL6944372 | 0.82 | — | — | |
| Water SCHEMBL1290349 | 0.82 | — | — | |
| Water SCHEMBL1290581 | 0.82 | ALDH1A1 (0.83) | ALDH1A1TRPA1MAPK1TSHR | |
| Water SCHEMBL620210 | 0.82 | — | — | |
| Water SCHEMBL38666194 | 0.82 | ALDH1A1 (0.83) | ALDH1A1TRPA1MAPK1TSHR | |
| Hydrogen Peroxide SCHEMBL11228536 | 0.76 | — | — |
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 14 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108003088-A | A kind of synthetic method of 1- (9- carbazyls) -2- phenyl -1,2- second derovatives | 辽宁科技大学 | 2018-05-08 | — | — | CN | claimed |
| CN-108003156-A | A kind of synthetic method of imidazopyridyl 1,2- second derovatives | 辽宁科技大学 | 2018-05-08 | — | — | CN | claimed |
| CN-104230783-A | Synthetic method of 1-aryl-2-(3-methyl-1-indolyl)-1,2-pyrithyldione derivative | UNIV LIAONING SCI & TECH | 2014-12-24 | — | — | CN | claimed |
| CN-104230784-A | Synthetic method of 1-aryl-2-(3-methyl-2-indolyl)-1, 2-ethyl diketone derivative | UNIV LIAONING SCI & TECH | 2014-12-24 | — | — | CN | claimed |
| CN-110357891-A | The 2- hydroxypyrrole derivatives and its synthetic method and application that chromone base replaces | 云南大学 | 2019-10-22 | — | — | CN | disclosed |
| CN-108003156-A | A kind of synthetic method of imidazopyridyl 1,2- second derovatives | 辽宁科技大学 | 2018-05-08 | — | — | CN | disclosed |
| CN-108003156-A | A kind of synthetic method of imidazopyridyl 1,2- second derovatives | 辽宁科技大学 | 2018-05-08 | — | — | CN | disclosed |
| CN-108003088-A | A kind of synthetic method of 1- (9- carbazyls) -2- phenyl -1,2- second derovatives | 辽宁科技大学 | 2018-05-08 | — | — | CN | disclosed |
| CN-104230784-B | The synthetic method of 1-aryl-2-(3-methyl-2-indyl)-1,2-second derovatives | UNIVERSITY OF SCIENCE AND TECHNOLOGY LIAONING (CN) | 2016-03-09 | — | — | CN | disclosed |
| CN-104230784-B | The synthetic method of 1-aryl-2-(3-methyl-2-indyl)-1,2-second derovatives | UNIVERSITY OF SCIENCE AND TECHNOLOGY LIAONING (CN) | 2016-03-09 | — | — | CN | disclosed |
| CN-104230783-B | The synthetic method of 1-aryl-2-(3-methyl isophthalic acid-indyl)-1,2-second derovatives | UNIVERSITY OF SCIENCE AND TECHNOLOGY LIAONING (CN) | 2016-02-17 | — | — | CN | disclosed |
| CN-104230783-B | The synthetic method of 1-aryl-2-(3-methyl isophthalic acid-indyl)-1,2-second derovatives | UNIVERSITY OF SCIENCE AND TECHNOLOGY LIAONING (CN) | 2016-02-17 | — | — | CN | disclosed |
| CN-104230783-A | Synthetic method of 1-aryl-2-(3-methyl-1-indolyl)-1,2-pyrithyldione derivative | UNIV LIAONING SCI & TECH | 2014-12-24 | — | — | CN | disclosed |
| CN-104230784-A | Synthetic method of 1-aryl-2-(3-methyl-2-indolyl)-1, 2-ethyl diketone derivative | UNIV LIAONING SCI & TECH | 2014-12-24 | — | — | CN | disclosed |