Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Lithium Ion. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CALCRL | Q16602 | 4/20 | 0.51 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.39 |
| ▸ | HTT | P42858 | 2/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.35 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.35 |
| ▸ | MEN1 | O00255 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
| ▸ | CASP3 | P42574 | 1/20 | 0.34 |
| ▸ | CASP2 | P42575 | 1/20 | 0.34 |
| ▸ | ACE | P12821 | 1/20 | 0.34 |
| ▸ | MMP13 | P45452 | 1/20 | 0.34 |
| ▸ | GFER | P55789 | 1/20 | 0.34 |
| ▸ | MAPT | P10636 | 1/20 | 0.34 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.33 |
| ▸ | POLB | P06746 | 1/20 | 0.33 |
| ▸ | PPARG | P37231 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL261134 | 0.88 | CALCRL (0.51) | CALCRLALDH1A1KDM4EHTTSMN1; SMN2 | |
| SCHEMBL13390206 | 0.84 | CALCRL (0.51) | CALCRLALDH1A1KDM4EHTTSMN1; SMN2 | |
| Isomer A SCHEMBL13379155 | 0.70 | CALCRL (1.00) | CALCRL | |
| Lithium Ion SCHEMBL261118 | 0.60 | CALCRL (0.49) | CALCRLCASP3CASP2 | |
| SCHEMBL9096429 | 0.59 | CREBBP (0.39) | KMT2AMEN1MAPTPPARG | |
| SCHEMBL261467 | 0.58 | GAA (0.44) | CALCRLALDH1A1KDM4EKMT2AMEN1 | |
| SCHEMBL260249 | 0.58 | CYP19A1 (0.47) | MAPTPOLB | |
| Lithium Ion SCHEMBL260924 | 0.57 | CALCRL (0.40) | CALCRLALDH1A1 | |
| Lithium Ion SCHEMBL259977 | 0.57 | CALCRL (0.44) | CALCRLCASP3 | |
| SCHEMBL261349 | 0.57 | CALCRL (0.51) | CALCRLALDH1A1KDM4EHTTKMT2A |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8163752-B2 | Tricyclic anilide heterocyclic CGRP receptor antagonists | Merck, Sharp & Dohme Corp. (US) | 2012-04-24 | — | — | US | disclosed |
| US-8133891-B2 | Tricyclic anilide spirolactam CGRP receptor antagonists | Merck, Sharp & Dohme Corp. (US) | 2012-03-13 | — | — | US | disclosed |