Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2A6 | P11509 | 6/20 | 0.42 |
| ▸ | HDAC3 | O15379 | 1/20 | 0.40 |
| ▸ | HDAC4 | P56524 | 1/20 | 0.40 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.40 |
| ▸ | HDAC7 | Q8WUI4 | 1/20 | 0.40 |
| ▸ | HDAC2 | Q92769 | 1/20 | 0.40 |
| ▸ | HDAC10 | Q969S8 | 1/20 | 0.40 |
| ▸ | HDAC11 | Q96DB2 | 1/20 | 0.40 |
| ▸ | HDAC8 | Q9BY41 | 1/20 | 0.40 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.40 |
| ▸ | HDAC9 | Q9UKV0 | 1/20 | 0.40 |
| ▸ | HDAC5 | Q9UQL6 | 1/20 | 0.40 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.38 |
| ▸ | CA12 | O43570 | 1/20 | 0.35 |
| ▸ | CA2 | P00918 | 1/20 | 0.35 |
| ▸ | DYRK1A | Q13627 | 1/20 | 0.34 |
| ▸ | KDR | P35968 | 2/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.34 |
| ▸ | RAB9A | P51151 | 2/20 | 0.34 |
| ▸ | MRGPRX4 | Q96LA9 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| SCHEMBL422225 | 0.88 | CYP2A6 (0.48) | CYP2A6HDAC3HDAC4HDAC1HDAC7 | |
| SCHEMBL28744569 | 0.86 | CYP2A6 (0.42) | CYP2A6HDAC3HDAC4HDAC1HDAC7 | |
| SCHEMBL826863 | 0.82 | CYP2A6 (0.42) | CYP2A6HDAC3HDAC4HDAC1HDAC7 | |
| SCHEMBL23555372 | 0.73 | CA2 (0.49) | CYP2A6CYP1A2CA12CA2DYRK1A | |
| SCHEMBL8338224 | 0.73 | CA2 (0.49) | CYP2A6CYP1A2CA12CA2DYRK1A | |
| Benzothiophene SCHEMBL28030266 | 0.72 | CYP2A6 (0.47) | CYP2A6CA12CA2MEN1KMT2A | |
| Benzothiophene SCHEMBL30395947 | 0.72 | CYP2A6 (0.47) | CYP2A6CA12CA2MEN1KMT2A | |
| SCHEMBL29833385 | 0.72 | CYP2A6 (0.43) | CYP2A6MRGPRX4OPRM1OPRK1CHRNA7 | |
| SCHEMBL7247231 | 0.72 | CYP2A6 (0.43) | CYP2A6MRGPRX4OPRM1OPRK1CHRNA7 | |
| SCHEMBL155613 | 0.71 | CYP2A6 (0.50) | CYP2A6CYP1A2CA12CA2DYRK1A |
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 |
|---|---|---|---|---|---|---|---|
| CN-102428081-B | Process for the preparation of ibodutant (MEN15596) and related intermediates | MALESCI SAS | 2014-09-17 | — | — | CN | disclosed |
| CN-102428081-A | Process for the preparation of ibodutant (MEN15596) and related intermediates | MALESCI SAS | 2012-04-25 | — | — | CN | disclosed |