Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of 1,3-Butanediol. 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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 3/20 | 0.43 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.43 |
| ▸ | LMNA | P02545 | 2/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.43 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 1/20 | 0.43 |
| ▸ | HTT | P42858 | 1/20 | 0.43 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.43 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.43 |
| ▸ | GBA1 | P04062 | 1/20 | 0.42 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.42 |
| ▸ | MEN1 | O00255 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.42 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.42 |
| ▸ | CA2 | P00918 | 3/20 | 0.41 |
| ▸ | CA12 | O43570 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL10932843 | 0.91 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| SCHEMBL5245097 | 0.91 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| 3-Methylbutanol SCHEMBL11364355 | 0.88 | CYP2C19 (0.45) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| Propylene Glycol SCHEMBL27869488 | 0.87 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| Propylene Glycol SCHEMBL5347252 | 0.87 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| Isobutanol SCHEMBL28032479 | 0.85 | ALDH1A1 (0.47) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| SCHEMBL2057584 | 0.85 | THRB (0.43) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| Butanol SCHEMBL7695800 | 0.84 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| Butanol SCHEMBL7695797 | 0.84 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 | |
| SCHEMBL7784433 | 0.84 | ALDH1A1 (0.46) | ALDH1A1CYP1A2CYP2D6CYP2C19SMN1; SMN2 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5196543-A | Antidepressants, tranquilizers | DELALANDE S.A. (FR) | 1993-03-23 | — | — | US | disclosed |
| US-5036091-A | Psychotropic drugs | DELALANDE S.A. (FR) | 1991-07-30 | — | — | US | disclosed |