Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Hexane. 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 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.64 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.64 |
| ▸ | LMNA | P02545 | 1/20 | 0.64 |
| ▸ | FAAH | O00519 | 1/20 | 0.44 |
| ▸ | TSHR | P16473 | 7/20 | 0.41 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | MAPT | P10636 | 1/20 | 0.41 |
| ▸ | ATM | Q13315 | 1/20 | 0.41 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.41 |
| ▸ | PAM | P19021 | 2/20 | 0.39 |
| ▸ | PPARG | P37231 | 6/20 | 0.39 |
| ▸ | PPARD | Q03181 | 6/20 | 0.39 |
| ▸ | PPARA | Q07869 | 6/20 | 0.39 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.39 |
| ▸ | GPR84 | Q9NQS5 | 4/20 | 0.39 |
| ▸ | TLR2 | O60603 | 2/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.39 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL1483605 | 0.98 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Heptane SCHEMBL7082313 | 0.95 | ALDH1A1 (0.64) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL1802973 | 0.95 | ALDH1A1 (0.70) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL213641 | 0.95 | ALDH1A1 (0.70) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL7324500 | 0.93 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Heptane SCHEMBL2643538 | 0.93 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Heptane SCHEMBL2674826 | 0.93 | ALDH1A1 (0.67) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL6082064 | 0.93 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL7668987 | 0.93 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNAFAAHTSHR | |
| Hexane SCHEMBL5134710 | 0.93 | ALDH1A1 (0.74) | ALDH1A1HSD17B10LMNAFAAHTSHR |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4077980-A | ANTIASTHMATIC | CIBA-GEIGY CORPORATION (US) | 1978-03-07 | — | — | US | disclosed |
| US-4077979-A | ANTIASTHMATIC | CIBA-GEIGY CORPORATION (US) | 1978-03-07 | — | — | US | disclosed |
| US-4045577-A | 15-PROPIONYLOXY-9-OXO-5,13 PROSTADIENOIC ACID, ANTIHYPERTENSIVE AGENTS | ALZA CORPORATION (US) | 1977-08-30 | — | — | US | disclosed |
| US-3970670-A | ANTIHISTAMINE | CIBA-GEIGY CORPORATION (US) | 1976-07-20 | — | — | US | disclosed |