Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Butyl Chloride. 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 | 0.42 |
| ▸ | TSHR | P16473 | 6/20 | 0.65 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.65 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.50 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.43 |
| ▸ | TP53 | P04637 | 1/20 | 0.43 |
| ▸ | FAAH | O00519 | 1/20 | 0.43 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.42 |
| ▸ | PPARG | P37231 | 7/20 | 0.42 |
| ▸ | PPARD | Q03181 | 7/20 | 0.42 |
| ▸ | PPARA | Q07869 | 7/20 | 0.42 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.42 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.42 |
| ▸ | TLR2 | O60603 | 2/20 | 0.42 |
| ▸ | FABP4 | P15090 | 2/20 | 0.42 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.42 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.42 |
| ▸ | MEN1 | O00255 | 1/20 | 0.42 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.42 |
| ▸ | PDE4A | P27815 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| Butyl Chloride SCHEMBL9830095 | 1.00 | — | — | |
| Butyl Chloride SCHEMBL7820081 | 0.97 | TSHR (0.61) | TSHRTDP1ALDH1A1AKR1B1TP53 | |
| Acetic Acid SCHEMBL7087942 | 0.92 | TSHR (0.63) | TSHRTDP1ALDH1A1AKR1B1FAAH | |
| Butyl Chloride SCHEMBL11705024 | 0.91 | — | — | |
| Acetic Acid SCHEMBL28178945 | 0.89 | TSHR (0.68) | TSHRTDP1ALDH1A1AKR1B1FAAH | |
| Butyl Chloride SCHEMBL3231402 | 0.86 | — | — | |
| Butyl Chloride SCHEMBL27296895 | 0.86 | — | — | |
| Hexane SCHEMBL866879 | 0.85 | AKR1B1 (0.52) | TSHRTDP1ALDH1A1AKR1B1TP53 | |
| Pentane SCHEMBL509311 | 0.85 | ALDH1A1 (0.46) | TSHRTDP1ALDH1A1AKR1B1TP53 | |
| Acetic Acid SCHEMBL29024963 | 0.83 | TSHR (0.52) | TSHRTDP1ALDH1A1AKR1B1FAAH |
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-20130053469-A1 | INK-JET PRINTER INK | DURST PHOTOTECHNIK DIGITAL TECHNOLOGY GMBH (AT) | 2013-02-28 | — | — | US | disclosed |