⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL4362974 | 0.90 | TSHR (0.41) | — | |
| Trimethylammonium SCHEMBL10495215 | 0.89 | DNM1 (0.35) | — | |
| Trimethylammonium SCHEMBL10495227 | 0.89 | DNM1 (0.35) | — | |
| SCHEMBL6524652 | 0.88 | TSHR (0.47) | — | |
| SCHEMBL525644 | 0.88 | — | — | |
| SCHEMBL4367088 | 0.88 | TSHR (0.47) | — | |
| SCHEMBL6750459 | 0.88 | TSHR (0.47) | — | |
| SCHEMBL20972491 | 0.85 | CYP1A2 (0.33) | — | |
| SCHEMBL4350624 | 0.81 | CYP1A2 (0.36) | — | |
| Trimethylammonium SCHEMBL10495221 | 0.81 | DNM1 (0.39) | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2014167034-A2 | FLUORO AND CHLORO CYANO COMPOUNDS OF THE 15TH GROUP | LONZA LTD (CH) | 2014-10-16 | — | — | WO | disclosed |
| WO-2014167035-A1 | METHOD FOR PREPARATION OF FLUORO AND CHLORO CYANO COMPOUNDS OF THE 15TH GROUP | LONZA LTD (CH) | 2014-10-16 | — | — | WO | disclosed |
| WO-2014147162-A1 | TRICYANO(FLUOROPHENYL)BORATES | LONZA LTD (CH) | 2014-09-25 | — | — | WO | disclosed |
| WO-2014037291-A1 | TRICYANOBORATE ALKYL ETHERS | LONZA LTD (CH) | 2014-03-13 | — | — | WO | disclosed |
| US-5622953-A | DRUG RESISTANT TO ANTICANCER CHEMOTHERAPEUTIC DRUG | BASF AKTIENGESELLSCHAFT (DE) | 1997-04-22 | — | — | US | disclosed |
| EP-0691962-A1 | 1-AMINO-3-PHENOXY PROPANE DERIVATIVES AS MODULATORS OF MULTI-DRUG RESISTANCE | BASF AKTIENGESELLSCHAFT (DE) | 1996-01-17 | — | — | EP | disclosed |
| WO-1994022842-A1 | 1-AMINO-3-PHENOXY PROPANE DERIVATIVES AS MODULATORS OF MULTI-DRUG RESISTANCE | BASF AKTIENGESELLSCHAFT (DE) | 1994-10-13 | — | — | WO | disclosed |