Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of Orthocresol. 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 | |
|---|---|---|---|---|
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.41 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.41 |
| ▸ | TRPA1 | O75762 | 2/20 | 0.46 |
| ▸ | ATM | Q13315 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.44 |
| ▸ | LMNA | P02545 | 4/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.44 |
| ▸ | HTT | P42858 | 3/20 | 0.44 |
| ▸ | HPGD | P15428 | 3/20 | 0.44 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.44 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.44 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.44 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.44 |
| ▸ | EP300 | Q09472 | 1/20 | 0.41 |
| ▸ | KAT2B | Q92831 | 1/20 | 0.41 |
| ▸ | KAT8 | Q9H7Z6 | 1/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | ESR1 | P03372 | 1/20 | 0.41 |
| ▸ | GAA | P10253 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| Orthocresol SCHEMBL30777535 | 0.93 | TRPA1 (0.48) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL936324 | 0.93 | TRPA1 (0.48) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL23727940 | 0.91 | TRPA1 (0.46) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL21178091 | 0.91 | TRPA1 (0.46) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL28835341 | 0.88 | TRPA1 (0.44) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Catechol SCHEMBL11778548 | 0.85 | SMN1; SMN2 (0.59) | ALDH1A1LMNAHSD17B10HPGDKDM4E | |
| Orthocresol SCHEMBL28383837 | 0.85 | TRPA1 (0.46) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL10419161 | 0.84 | TRPA1 (0.60) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL170162 | 0.84 | TRPA1 (0.60) | TRPA1ATMALDH1A1LMNAHSD17B10 | |
| Orthocresol SCHEMBL29395276 | 0.84 | — | — |
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-102438981-B | Synthesis of 1-amino-1,3,3,5,5-pentamethylcyclohexane mesylate | MERZ PHARMA GMBH & CO KGAA | 2015-04-22 | — | — | CN | disclosed |