Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Catechol. 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 | |
|---|---|---|---|---|
| ▸ | GSK3A | P49840 | 1/20 | 0.56 |
| ▸ | GSK3B | P49841 | 1/20 | 0.56 |
| ▸ | HPGD | P15428 | 4/20 | 0.43 |
| ▸ | HTT | P42858 | 3/20 | 0.43 |
| ▸ | USP2 | O75604 | 2/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.40 |
| ▸ | LMNA | P02545 | 2/20 | 0.40 |
| ▸ | NAT1 | P18440 | 1/20 | 0.39 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.38 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.38 |
| ▸ | MAOA | P21397 | 2/20 | 0.37 |
| ▸ | MAOB | P27338 | 2/20 | 0.37 |
| ▸ | TP53 | P04637 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
| ▸ | GAA | P10253 | 2/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.35 |
| ▸ | POLB | P06746 | 1/20 | 0.35 |
| ▸ | RECQL | P46063 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Catechol SCHEMBL2781528 | 0.92 | GSK3A (0.67) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL3758858 | 0.83 | GSK3A (0.47) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL3083933 | 0.81 | GSK3A (0.78) | GSK3AGSK3BHPGDHTTUSP2 | |
| Toluene SCHEMBL28164223 | 0.80 | GSK3A (0.64) | GSK3AGSK3BHPGDHTTUSP2 | |
| Methyl Benzoate SCHEMBL6426649 | 0.78 | ALDH1A1 (0.56) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL9496886 | 0.77 | GSK3A (0.64) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL27815687 | 0.76 | GSK3A (0.58) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL2229918 | 0.75 | GSK3A (1.00) | GSK3AGSK3BHPGDHTTUSP2 | |
| Rhodanine SCHEMBL8017015 | 0.73 | — | — | |
| Rhodanine SCHEMBL11436580 | 0.73 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20100304998-A1 | Chemical Proteomic Assay for Optimizing Drug Binding to Target Proteins | MARQUETTE UNIVERSITY (US) | 2010-12-02 | — | — | US | disclosed |