Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of Benzonitrile. 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 | |
|---|---|---|---|---|
| ▸ | MAOB known ✓ | P27338 | 1/20 | 0.42 |
| ▸ | TSHR | P16473 | 1/20 | 0.61 |
| ▸ | MAPT | P10636 | 4/20 | 0.46 |
| ▸ | KAT6A | Q92794 | 3/20 | 0.43 |
| ▸ | CA1 | P00915 | 1/20 | 0.42 |
| ▸ | CA2 | P00918 | 1/20 | 0.42 |
| ▸ | MAOA | P21397 | 1/20 | 0.42 |
| ▸ | NPC1 | O15118 | 1/20 | 0.42 |
| ▸ | MTOR | P42345 | 1/20 | 0.42 |
| ▸ | RAB9A | P51151 | 1/20 | 0.42 |
| ▸ | EEF2K | O00418 | 1/20 | 0.42 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.41 |
| ▸ | HDAC8 | Q9BY41 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.41 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.40 |
| ▸ | MMP1 | P03956 | 2/20 | 0.40 |
| ▸ | MMP2 | P08253 | 2/20 | 0.40 |
| ▸ | MMP3 | P08254 | 2/20 | 0.40 |
| ▸ | MMP7 | P09237 | 2/20 | 0.40 |
| ▸ | MMP9 | P14780 | 2/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Benzonitrile SCHEMBL28017673 | 0.98 | TSHR (0.64) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL7635221 | 0.89 | TSHR (0.70) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL12469615 | 0.89 | TSHR (0.70) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL28806619 | 0.89 | TSHR (0.70) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL8526292 | 0.84 | TSHR (0.64) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL7302020 | 0.84 | TSHR (0.64) | TSHRMAPTKAT6ACA1CA2 | |
| SCHEMBL27585129 | 0.83 | ENPP2 (0.48) | MAPTKAT6AALDH1A1MEN1KMT2A | |
| Benzonitrile SCHEMBL28098033 | 0.81 | TSHR (0.82) | TSHRMAPTCA2MAOAMAOB | |
| Benzonitrile SCHEMBL28743961 | 0.81 | TSHR (0.67) | TSHRMAPTKAT6ACA1CA2 | |
| Benzonitrile SCHEMBL7635217 | 0.81 | TSHR (0.58) | TSHRMAPTKAT6ACA1CA2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0885186-A1 | AMINO ACID DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THESE COMPOUNDS AND PROCESSES FOR PREPARING THEM | Dr. Karl Thomae GmbH (DE) | 1998-12-23 | — | — | EP | disclosed |
| WO-1997019911-A1 | AMINO ACID DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THESE COMPOUNDS AND PROCESSES FOR PREPARING THEM | DR. KARL THOMAE GMBH (DE) | 1997-06-05 | — | — | WO | disclosed |