Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Metacresol. 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 | |
|---|---|---|---|---|
| ▸ | ACHE | P22303 | 3/20 | 0.71 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.49 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.46 |
| ▸ | LMNA | P02545 | 2/20 | 0.46 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.46 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
| ▸ | CA12 | O43570 | 2/20 | 0.44 |
| ▸ | CA2 | P00918 | 2/20 | 0.44 |
| ▸ | CA9 | Q16790 | 2/20 | 0.44 |
| ▸ | CA5A | P35218 | 1/20 | 0.44 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.44 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.44 |
| ▸ | TSHR | P16473 | 2/20 | 0.44 |
| ▸ | PARP1 | P09874 | 2/20 | 0.44 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.44 |
| ▸ | MMP1 | P03956 | 1/20 | 0.43 |
| ▸ | MMP2 | P08253 | 1/20 | 0.43 |
| ▸ | MMP9 | P14780 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| Metacresol SCHEMBL15466197 | 0.87 | ACHE (0.77) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL10590589 | 0.85 | ACHE (0.74) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL1034095 | 0.85 | ACHE (0.81) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL28339537 | 0.85 | ACHE (0.81) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL10736 | 0.84 | — | — | |
| Metacresol SCHEMBL9774388 | 0.84 | ACHE (1.00) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL29352064 | 0.84 | — | — | |
| Metacresol SCHEMBL2314567 | 0.84 | ACHE (1.00) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Metacresol SCHEMBL11437600 | 0.84 | ACHE (1.00) | ACHECYP1A2CYP2C19ALDH1A1CYP3A4 | |
| Benzoic Acid SCHEMBL1681933 | 0.83 | CA2 (0.59) | ACHECYP1A2CYP2C19ALDH1A1CA12 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-107445806-A | Complexation-crystallization method separating-purifying metacresol and paracresol method | 天津大学 | 2017-12-08 | — | — | CN | disclosed |