SCHEMBL8026840

SCHEMBL8026840

CCCCCCCCC[N+](CC#N)(CC#N)CC#N

nearest known ligand 0.62

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SLC22A1 O15245 3/20 0.62
ALDH1A1 P00352 1/20 0.59
TP53 P04637 1/20 0.59
CYP3A4 P08684 1/20 0.59
ALOX15 P16050 1/20 0.59
TSHR P16473 1/20 0.59
ALOX12 P18054 1/20 0.59
SMN1; SMN2 Q16637 1/20 0.59
HIF1A Q16665 1/20 0.59
HSD17B10 Q99714 1/20 0.59
SLC22A2 O15244 1/20 0.57
DNM1 Q05193 6/20 0.54
APAF1 O14727 1/20 0.46
HSP90AA1 P07900 1/20 0.46
RAD52 P43351 1/20 0.46

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
SCHEMBL8020779 1.00 SLC22A1 (0.62) SLC22A1ALDH1A1TP53CYP3A4ALOX15
SCHEMBL7051423 1.00 SLC22A1 (0.62) SLC22A1ALDH1A1TP53CYP3A4ALOX15
Water SCHEMBL590034 0.82 SLC22A1 (0.93) SLC22A1ALDH1A1TP53CYP3A4ALOX15
SCHEMBL4596200 0.81 APAF1 (0.52) SLC22A1SMN1; SMN2DNM1APAF1HSP90AA1
SCHEMBL5884703 0.81 APAF1 (0.52) SLC22A1SMN1; SMN2DNM1APAF1HSP90AA1
Tetrahexylammonium SCHEMBL28553561 0.80 SLC22A1 (0.68) SLC22A1ALDH1A1TP53CYP3A4ALOX15
Tetrahexylammonium SCHEMBL28552746 0.80 ALDH1A1 (0.74) SLC22A1ALDH1A1TP53CYP3A4ALOX15
Tetrahexylammonium SCHEMBL11425180 0.80 SLC22A1 (0.68) SLC22A1ALDH1A1TP53CYP3A4ALOX15
Tetrahexylammonium SCHEMBL10909488 0.80 SLC22A1 (0.68) SLC22A1ALDH1A1TP53CYP3A4ALOX15
Tetrahexylammonium SCHEMBL11425178 0.80 SLC22A1 (0.68) SLC22A1ALDH1A1TP53CYP3A4ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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