Known targets — ChEMBL curated mechanism
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The experimentally established mechanism targets of Heptane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | FAAH | O00519 | 8/20 | 0.50 |
| ▸ | CES2 | O00748 | 6/20 | 0.50 |
| ▸ | CES1 | P23141 | 5/20 | 0.50 |
| ▸ | MEN1 | O00255 | 1/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.46 |
| ▸ | GPR84 | Q9NQS5 | 3/20 | 0.45 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.45 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
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 | |
|---|---|---|---|---|
| Trifluoroacetic Acid SCHEMBL28015086 | 0.98 | FAAH (0.48) | FAAHCES2CES1MEN1CYP1A2 | |
| Heptane SCHEMBL3918420 | 0.96 | FAAH (0.54) | FAAHCES2CES1MEN1CYP1A2 | |
| Decane SCHEMBL6353937 | 0.96 | FAAH (0.54) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL3673750 | 0.94 | FAAH (0.52) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL28128351 | 0.91 | FAAH (0.50) | FAAHCES2CES1MEN1CYP1A2 | |
| Heptane SCHEMBL1776021 | 0.91 | FAAH (0.58) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL5880385 | 0.89 | FAAH (0.56) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL7647467 | 0.89 | TP53 (0.36) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL28824297 | 0.89 | FAAH (0.41) | FAAHCES2CES1MEN1CYP1A2 | |
| Trifluoroacetic Acid SCHEMBL28392985 | 0.89 | FAAH (0.41) | FAAHCES2CES1MEN1CYP1A2 |
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-6479519-B1 | INHIBITORS OF CELL ADHESION; TREATMENT OF ASTHMA OR INFLAMMATORY BOWEL DISEASE | AVENTIS PHARMA LIMITED (GB) | 2002-11-12 | — | — | US | disclosed |