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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.33 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.33 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.33 |
| ▸ | TDP2 | O95551 | 2/20 | 0.36 |
| ▸ | TGM2 | P21980 | 1/20 | 0.36 |
| ▸ | CES1 | P23141 | 1/20 | 0.36 |
| ▸ | PDE3B | Q13370 | 2/20 | 0.34 |
| ▸ | PDE3A | Q14432 | 2/20 | 0.34 |
| ▸ | HSD17B3 | P37058 | 1/20 | 0.33 |
| ▸ | PNMT | P11086 | 1/20 | 0.33 |
| ▸ | TP53 | P04637 | 2/20 | 0.32 |
| ▸ | MDM2 | Q00987 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.32 |
| ▸ | AKR1C2 | P52895 | 1/20 | 0.32 |
| ▸ | AKR1C1 | Q04828 | 1/20 | 0.32 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.32 |
| ▸ | MAPT | P10636 | 1/20 | 0.32 |
| ▸ | CCNB2 | O95067 | 1/20 | 0.32 |
| ▸ | CDK1 | P06493 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL8526078 | 0.78 | HSD17B3 (0.49) | HSD17B3ALDH1A1AKR1C3AKR1C2AKR1C1 | |
| SCHEMBL6611306 | 0.72 | SIRT2 (0.43) | TDP2TP53ALDH1A1AKR1C3AKR1C2 | |
| SCHEMBL8551799 | 0.70 | PDE3B (0.58) | TDP2TGM2CES1PDE3BPDE3A | |
| SCHEMBL5191132 | 0.70 | PARP1 (0.39) | PDE3BPDE3AKDM4EMAPTCDK5 | |
| SCHEMBL7917033 | 0.70 | PDE3B (0.33) | TGM2CES1PDE3BPDE3A | |
| SCHEMBL7917665 | 0.68 | ITGB3 (0.50) | TP53ALDH1A1KDM4EMAPT | |
| SCHEMBL7917671 | 0.68 | ITGB3 (0.50) | TP53ALDH1A1KDM4EMAPT | |
| SCHEMBL1532162 | 0.67 | TP53 (0.46) | TP53SMYD3 | |
| SCHEMBL5193435 | 0.65 | ALOX15 (0.57) | HSD17B3ALDH1A1AKR1C3AKR1C2AKR1C1 | |
| SCHEMBL19657606 | 0.65 | PNMT (0.56) | TDP2TGM2CES1ADRA2APNMT |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6225465-B1 | REACTING BENZOAZEPINE OR BENZODIAZEPINE DERIVATIVE WITH PROTECTED AMINE IN PRESENCE OF PALLADIUM CATALYST IN PRESENCE OF CARBON MONOXIDE, REMOVING PROTECTING GROUPS | SMITHKLINE BEECHAM PLC (GB) | 2001-05-01 | — | — | US | disclosed |
| EP-1019383-A2 | PROCESS FOR THE AMINOCARBONYLATION OF BENZAZEPINES AND BENZODIAZEPINES | SMITHKLINE BEECHAM PLC (GB) | 2000-07-19 | — | — | EP | disclosed |
| WO-1997024336-A2 | PROCESS FOR THE AMINOCARBONYLATION OF BENZAZEPINES AND BENZODIAZEPINES | SMITHKLINE BEECHAM PLC (GB) | 1997-07-10 | — | — | WO | disclosed |