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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 2/20 | 0.62 |
| ▸ | SRD5A2 | P31213 | 1/20 | 0.57 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.55 |
| ▸ | MEN1 | O00255 | 2/20 | 0.55 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.54 |
| ▸ | LMNA | P02545 | 1/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.51 |
| ▸ | MAOB | P27338 | 1/20 | 0.51 |
| ▸ | POLB | P06746 | 1/20 | 0.51 |
| ▸ | KCNK3 | O14649 | 1/20 | 0.51 |
| ▸ | VNN1 | O95497 | 1/20 | 0.51 |
| ▸ | PARP1 | P09874 | 2/20 | 0.50 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.50 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.50 |
| ▸ | MAPT | P10636 | 1/20 | 0.50 |
| ▸ | ADORA1 | P30542 | 1/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | P2RX1 | P51575 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| Benzene SCHEMBL28007804 | 0.95 | CES2 (0.69) | CES2SRD5A2KMT2ANPSR1LMNA | |
| SCHEMBL171684 | 0.93 | CES2 (0.71) | CES2SRD5A2NPSR1LMNAMAOB | |
| SCHEMBL27621589 | 0.93 | CES2 (0.71) | CES2SRD5A2NPSR1LMNAMAOB | |
| Hydrochloric Acid SCHEMBL4372373 | 0.91 | CES2 (0.69) | CES2SRD5A2NPSR1LMNAMAOB | |
| Water SCHEMBL28050254 | 0.91 | CES2 (0.69) | CES2SRD5A2NPSR1LMNAMAOB | |
| Hydrochloric Acid SCHEMBL1267321 | 0.91 | CES2 (0.69) | CES2SRD5A2NPSR1LMNAMAOB | |
| Trifluoroacetic Acid SCHEMBL6072041 | 0.90 | CES2 (0.62) | CES2SRD5A2KMT2ANPSR1LMNA | |
| Butane SCHEMBL27384864 | 0.88 | ALDH1A1 (0.61) | CES2SRD5A2KMT2AMEN1NPSR1 | |
| Propene SCHEMBL27375872 | 0.87 | CES2 (0.59) | CES2SRD5A2KMT2AMEN1NPSR1 | |
| SCHEMBL27790261 | 0.87 | CES2 (0.59) | CES2SRD5A2KMT2AMEN1NPSR1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-102317278-B | 4-azetidinyl-1-heteroaryl-hexalin the antagonist of CCR2 | JANSSEN PHARMACEUTICA N.V. (BE) | 2016-01-06 | — | — | CN | disclosed |
| US-4904680-A | IMMUNOLOGY | SANKYO COMPANY, LIMITED (JP) | 1990-02-27 | — | — | US | disclosed |
| EP-0173441-B1 | AMINO ACID DERIVATIVES HAVING ANTI-TUMOR ACTIVITY AND COMPOSITIONS CONTAINING THEM | SANKYO COMPANY LIMITED (JP) | 1990-01-24 | — | — | EP | disclosed |
| EP-0173441-A1 | Amino acid derivatives having anti-tumor activity and compositions containing them | SANKYO COMPANY LIMITED (JP) | 1986-03-05 | — | — | EP | disclosed |