Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Simvastatin. 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 | |
|---|---|---|---|---|
| ▸ | HMGCR known ✓ | P04035 | 6/20 | 1.00 |
| ▸ | CYP3A4 | P08684 | 5/20 | 1.00 |
| ▸ | TSHR | P16473 | 4/20 | 1.00 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 1.00 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 1.00 |
| ▸ | ABCB11 | O95342 | 3/20 | 1.00 |
| ▸ | PGR | P06401 | 3/20 | 1.00 |
| ▸ | ABCB1 | P08183 | 3/20 | 1.00 |
| ▸ | ADORA3 | P0DMS8 | 3/20 | 1.00 |
| ▸ | ADRB3 | P13945 | 3/20 | 1.00 |
| ▸ | TBXA2R | P21731 | 3/20 | 1.00 |
| ▸ | SLC6A2 | P23975 | 3/20 | 1.00 |
| ▸ | AGTR1 | P30556 | 3/20 | 1.00 |
| ▸ | PTGS2 | P35354 | 3/20 | 1.00 |
| ▸ | HTR2B | P41595 | 3/20 | 1.00 |
| ▸ | SLC6A3 | Q01959 | 3/20 | 1.00 |
| ▸ | SLCO1B1 | Q9Y6L6 | 3/20 | 1.00 |
| ▸ | MAPT | P10636 | 3/20 | 1.00 |
| ▸ | ALOX15 | P16050 | 3/20 | 1.00 |
| ▸ | USP2 | O75604 | 2/20 | 1.00 |
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 | |
|---|---|---|---|---|
| Simvastatin SCHEMBL12573746 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL5672857 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL13934499 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL24048980 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL5506127 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL23423222 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL14601463 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL4455910 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL21340589 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 | |
| Simvastatin SCHEMBL14117394 | 1.00 | HMGCR (1.00) | HMGCRCYP3A4TSHRKDM4ESMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0137444-A2 | Processes for preparing 6(R)-[2-[8(S)(2,2-dimethylbutyryloxy)-2(S),6(S)-dimethyl-1,2,3,4,4a(S),5,6,7,8,8a(S)-Decahydronaphthyl-1(S)]ethyl]-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one | MERCK & CO. INC. (US) | 1985-04-17 | — | — | EP | disclosed |