⚠ 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 | |
|---|---|---|---|---|
| Butyl Chloride SCHEMBL788825 | 0.92 | TSHR (1.00) | — | |
| Butyl Chloride SCHEMBL3694160 | 0.92 | — | — | |
| Butyl Chloride SCHEMBL421 | 0.92 | — | — | |
| Methyl Alcohol SCHEMBL10493953 | 0.89 | — | — | |
| Butyl Chloride SCHEMBL28654870 | 0.89 | — | — | |
| Butyl Chloride SCHEMBL9226917 | 0.89 | — | — | |
| Butyl Chloride SCHEMBL9161978 | 0.88 | — | — | |
| Butyl Chloride SCHEMBL154319 | 0.88 | — | — | |
| Butyl Chloride SCHEMBL9318173 | 0.88 | TSHR (0.92) | — | |
| Butyl Chloride SCHEMBL7480355 | 0.88 | — | — |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6897316-B2 | Substituted 2-phenyl-4-quinolone-3-carboxylic acid compounds and their use as antitumor agents | CHINA MEDICAL UNIVERSITY (TW) | 2005-05-24 | — | — | US | disclosed |
| US-20050032832-A1 | Substituted 2-phenyl-4-quinolone-3-carboxylic acid compounds and their use as antitumor agents | CHINA MEDICAL UNIVERSITY (TW) | 2005-02-10 | — | — | US | disclosed |
| EP-1129094-A2 | THERAPEUTIC POLYMORPHS OF A GABA-A ALPHA-5 INVERSE AGONIST AND PAMOATE FORMULATIONS OF THE SAME | Merck & Co., Inc. (US) | 2001-09-05 | — | — | EP | disclosed |
| WO-2000027849-A2 | THERAPEUTIC POLYMORPHS OF A GABA-A ALPHA-5 INVERSE AGONIST AND PAMOATE FORMULATIONS OF THE SAME | MERCK & CO., INC. (US) | 2000-05-18 | — | — | WO | disclosed |
| EP-0986562-A1 | SUBSTITUTED 1,2,4-TRIAZOLO 3,4-A]PHTHALAZINE DERIVATIVES AS GABA ALPHA 5 LIGANDS | MERCK SHARP & DOHME LTD. (GB) | 2000-03-22 | — | — | EP | disclosed |
| WO-1998050385-A1 | SUBSTITUTED 1,2,4-TRIAZOLO[3,4-a]PHTHALAZINE DERIVATIVES AS GABA ALPHA 5 LIGANDS | MERCK SHARP & DOHME LIMITED (GB) | 1998-11-12 | — | — | WO | disclosed |
| US-4882452-A | CRYSTALLIZATION, ANTITUMOR | ASTA PHARMA AKTEINGESELLSCHAFT (DE) | 1989-11-21 | — | — | US | disclosed |
| US-4868181-A | CALCIUM CHANNEL BLOCKERS, ADRENERGIC BLOCKING AGENTS | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1989-09-19 | — | — | US | disclosed |
| EP-0255710-A2 | 1,4-Dihydropyridine derivatives with calcium agonist and alpha-1-antagonist activity | THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) | 1988-02-10 | — | — | EP | disclosed |
| US-4003927-A | DIURETICS | MERCK & CO., INC. (US) | 1977-01-18 | — | — | US | disclosed |