Known targets — ChEMBL curated mechanism
GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of None. 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 | |
|---|---|---|---|---|
| ▸ | MMP1 known ✓ | P03956 | 1/20 | 0.36 |
| ▸ | CA12 | O43570 | 6/20 | 0.42 |
| ▸ | CA9 | Q16790 | 6/20 | 0.42 |
| ▸ | CA1 | P00915 | 5/20 | 0.42 |
| ▸ | CA2 | P00918 | 5/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.42 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.42 |
| ▸ | HPGD | P15428 | 1/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.40 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.39 |
| ▸ | METAP1 | P53582 | 1/20 | 0.39 |
| ▸ | RYR2 | Q92736 | 1/20 | 0.39 |
| ▸ | CTNNB1 | P35222 | 3/20 | 0.37 |
| ▸ | WNT3A | P56704 | 3/20 | 0.37 |
| ▸ | CA3 | P07451 | 1/20 | 0.37 |
| ▸ | CA4 | P22748 | 1/20 | 0.37 |
| ▸ | CA6 | P23280 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| Potassium Ion SCHEMBL11564230 | 0.98 | CA12 (0.42) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11567247 | 0.98 | CA12 (0.42) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11658335 | 0.98 | CA12 (0.42) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11566285 | 0.89 | ALDH1A1 (0.55) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11631666 | 0.88 | CA12 (0.45) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11659100 | 0.85 | AKR1B1 (0.41) | CA12CA9CA1CA2KDM4E | |
| SCHEMBL11567137 | 0.84 | AKR1B1 (0.56) | ALDH1A1KDM4EAKR1B1CTNNB1WNT3A | |
| SCHEMBL11658398 | 0.84 | CA12 (0.45) | CA12CA9CA1CA2KDM4E | |
| Piperidine SCHEMBL11566327 | 0.84 | ALDH1A1 (0.47) | CA12CA9CA1CA2ALDH1A1 | |
| SCHEMBL11564660 | 0.82 | AKR1B1 (0.56) | ALDH1A1KDM4EAKR1B1CTNNB1WNT3A |
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 |
|---|---|---|---|---|---|---|---|
| EP-0003422-A1 | Novel 4-(8X-6,11-dihydrodibenzo-(b,e)-thiepin-11-one-3-yl)-4-oxobutyric acids, methods of preparation, compositions and uses thereof | SYNTEX (U.S.A.) INC. (US) | 1979-08-08 | — | — | EP | disclosed |
| US-4130654-A | ANTIINFLAMMATORY, ANALGESIC, ANTIPYRETIC, FRIBRINOLYTIC, MUSCLE RELAXANT | SYNTEX (U.S.A.) INC. (US) | 1978-12-19 | — | — | US | disclosed |