SCHEMBL6545398

SCHEMBL6545398

CC(C)C[C@@H](C#N)N(CC#N)CC#N

nearest known ligand 0.43

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.43
MAPK1 P28482 1/20 0.43
TSHR P16473 1/20 0.30

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL8435513 0.79 CYP1A2 (0.33) CYP1A2MAPK1
SCHEMBL6544383 0.76 CYP1A2 (0.36) CYP1A2MAPK1TSHR
SCHEMBL6060522 0.73 TSHR (0.33) CYP1A2MAPK1TSHR
SCHEMBL9762839 0.71 CYP1A2 (0.31) CYP1A2MAPK1
SCHEMBL16580145 0.70 CYP1A2 (0.44) CYP1A2MAPK1TSHR
SCHEMBL1582129 0.70 CYP1A2 (0.44) CYP1A2MAPK1TSHR
SCHEMBL12703835 0.69 CYP1A2 (0.48) CYP1A2MAPK1TSHR
SCHEMBL8773721 0.67 TSHR (0.38) TSHR
SCHEMBL21162352 0.65 CYP1A2 (0.39) CYP1A2MAPK1TSHR
SCHEMBL8024855 0.62 CYP1A2 (0.37) CYP1A2MAPK1

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0781762-B1 Process for preparing glycine-N,N-diacetic acid derivatives BASF AG (DE) 2004-01-07 EP disclosed
EP-0976818-A1 Use of glycin-N,N-diacetic acid derivatives as biodegradable complexing agents for alkaline earth and heavy metal ions, in compact powder-, ultra compact powder- and liquid-detergentcompositions BASF AKTIENGESELLSCHAFT (DE) 2000-02-02 EP disclosed
US-6008176-A AS TEXTILE DETERGENT BUILDERS IN POWDER DETERGENT FORMULATIONS AND AS CALCIUM SEQUESTRANTS IN ORAL HYGIENE PRODUCTS BASF AKTIENGESELLSCHAFT (DE) 1999-12-28 US disclosed
US-6005141-A ALSO USED AS TEXTILE DETERGENT BUILDERS IN POWDER DETERGENT FORMULATIONS AND AS CALCIUM SEQUESTRANTS IN ORAL HYGIENE PRODUCTS; REACTING 2-SUBSTITUTED GLYCINES OR 2-SUBSTITUTED GLYCINONITRILES WITH FORMALDEHYDE AND HYDROGEN CYANIDE BASF AKTIENGESELLSCHAFT (DE) 1999-12-21 US disclosed
US-5786313-A ALPHA-ALANINE-N,N-DIACETIC ACID; INDUSTRIAL CLEANING; DISHWASHING BASF AKTIENGESELLSCHAFT (DE) 1998-07-28 US disclosed
EP-0846753-A1 Use of Alanine-N,N-diacetic acid and salts as biodegradable complexing agents as alkaline earth and heavy metal ions in alkali detergent compositions and washing process in drinking and foodstuff industrie BASF AKTIENGESELLSCHAFT (DE) 1998-06-10 EP disclosed
EP-0781762-A1 Process for preparing glycine-N,N-diacetic acid derivatives BASF AKTIENGESELLSCHAFT (DE) 1997-07-02 EP disclosed
EP-0703971-A1 USE OF GLYCINE-N,N-DIACETIC ACID DERIVATIVES AS BIODEGRADABLE COMPLEXING AGENTS FOR ALKALINE EARTH AND HEAVY METAL IONS, AND METHOD OF PREPARING THEM BASF AKTIENGESELLSCHAFT (DE) 1996-04-03 EP disclosed
WO-1994029421-A1 USE OF GLYCINE-N,N-DIACETIC ACID DERIVATIVES AS BIODEGRADABLE COMPLEXING AGENTS FOR ALKALINE EARTH AND HEAVY METAL IONS, AND METHOD OF PREPARING THEM BASF AKTIENGESELLSCHAFT (DE) 1994-12-22 WO disclosed