Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.45 |
| ▸ | HTT | P42858 | 3/20 | 0.45 |
| ▸ | POLB | P06746 | 2/20 | 0.45 |
| ▸ | NPC1 | O15118 | 1/20 | 0.45 |
| ▸ | RAB9A | P51151 | 1/20 | 0.45 |
| ▸ | GLA | P06280 | 1/20 | 0.45 |
| ▸ | TSHR | P16473 | 1/20 | 0.45 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.42 |
| ▸ | TP53 | P04637 | 2/20 | 0.42 |
| ▸ | MTNR1A | P48039 | 1/20 | 0.42 |
| ▸ | MTNR1B | P49286 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | CES2 | O00748 | 1/20 | 0.41 |
| ▸ | CES1 | P23141 | 1/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.41 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL27535503 | 1.00 | NPSR1 (0.48) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Acetic Acid SCHEMBL27372525 | 0.89 | CA2 (0.43) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Carbamic Acid SCHEMBL27434505 | 0.85 | NPSR1 (0.48) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Benzene SCHEMBL27358958 | 0.84 | ALDH1A1 (0.41) | NPSR1KMT2AALDH1A1HTTPOLB | |
| SCHEMBL18812 | 0.84 | — | — | |
| Fumaric Acid SCHEMBL5478624 | 0.81 | HCAR2 (0.46) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Maleic Acid SCHEMBL5478620 | 0.81 | HCAR2 (0.46) | NPSR1KMT2AALDH1A1HTTPOLB | |
| SCHEMBL28381795 | 0.81 | ALDH1A1 (0.39) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Hydrochloric Acid SCHEMBL8530750 | 0.81 | ALDH1A1 (0.39) | NPSR1KMT2AALDH1A1HTTPOLB | |
| Sulfuric Acid SCHEMBL11025326 | 0.80 | SMN1; SMN2 (0.44) | NPSR1KMT2AALDH1A1HTTPOLB |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101163478-A | Compounds for inflammation and immune-related uses | SYNTA PHARMACEUTICALS CORP (US) | 2008-04-16 | — | — | CN | disclosed |