Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Acetic Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 8/20 | 0.81 |
| ▸ | RAB9A | P51151 | 8/20 | 0.81 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.81 |
| ▸ | GAA | P10253 | 2/20 | 0.81 |
| ▸ | PKM | P14618 | 2/20 | 0.81 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.81 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.81 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.59 |
| ▸ | MAPT | P10636 | 5/20 | 0.57 |
| ▸ | ELANE | P08246 | 2/20 | 0.56 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.55 |
| ▸ | MEN1 | O00255 | 2/20 | 0.55 |
| ▸ | SCD | O00767 | 1/20 | 0.52 |
| ▸ | USP2 | O75604 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| SCHEMBL2658434 | 0.90 | NPC1 (1.00) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL13058942 | 0.87 | NPC1 (0.65) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL3758935 | 0.85 | NPC1 (0.71) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL13059491 | 0.83 | NPC1 (0.60) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL20458131 | 0.82 | NPC1 (0.67) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL2429205 | 0.81 | NPC1 (0.66) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL11380131 | 0.81 | NPC1 (0.66) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL13058859 | 0.81 | NPC1 (0.57) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL5851841 | 0.81 | NPC1 (0.75) | NPC1RAB9ASMN1; SMN2GAAPKM | |
| SCHEMBL11374592 | 0.81 | RAB9A (0.81) | NPC1RAB9ASMN1; SMN2GAAPKM |
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-1133484-A2 | HETEROCYCLIC DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS | AstraZeneca AB (SE) | 2001-09-19 | — | — | EP | disclosed |
| WO-2000005223-A2 | HETEROCYCLIC DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS | ASTRAZENECA AB (SE) | 2000-02-03 | — | — | WO | disclosed |