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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.34 |
| ▸ | FFAR3 | O14843 | 1/20 | 0.47 |
| ▸ | LCK | P06239 | 1/20 | 0.47 |
| ▸ | FYN | P06241 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.39 |
| ▸ | TSHR | P16473 | 4/20 | 0.39 |
| ▸ | LMNA | P02545 | 3/20 | 0.35 |
| ▸ | BLM | P54132 | 2/20 | 0.35 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.35 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.35 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.34 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.34 |
| ▸ | ELANE | P08246 | 1/20 | 0.34 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.34 |
| ▸ | ITGB3 | P05106 | 1/20 | 0.34 |
| ▸ | ITGA2B | P08514 | 1/20 | 0.34 |
| ▸ | HMGB1 | P09429 | 1/20 | 0.34 |
| ▸ | HPGD | P15428 | 1/20 | 0.34 |
| ▸ | GGT1 | P19440 | 1/20 | 0.34 |
| ▸ | PTGS1 | P23219 | 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL4654902 | 1.00 | FFAR3 (0.47) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL9276886 | 0.93 | FFAR3 (0.54) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL27313216 | 0.93 | FFAR3 (0.54) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL180135 | 0.93 | — | — | |
| Acetic Acid SCHEMBL5491931 | 0.93 | FFAR3 (0.54) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL27338557 | 0.93 | FFAR3 (0.54) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL28449786 | 0.90 | FFAR3 (0.50) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL27669164 | 0.90 | FFAR3 (0.50) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL8160262 | 0.90 | FFAR3 (0.50) | FFAR3LCKFYNALDH1A1TSHR | |
| Acetic Acid SCHEMBL28309548 | 0.87 | FFAR3 (0.47) | FFAR3LCKFYNALDH1A1TSHR |
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 |
|---|---|---|---|---|---|---|---|
| US-7384789-B2 | Divalent metal ion sensors and binders | THE UNIVERSITY OF NORTH DAKOTA (US) | 2008-06-10 | — | — | US | claimed |