SCHEMBL7051423

SCHEMBL7051423

CCCCCCCCCCC[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
SCHEMBL8026840 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1005447-B1 METHOD FOR PRODUCING LONG-CHAIN GLYCINE-N,N-DIACETIC ACID DERIVATIVES BASF AG (DE) 2003-04-23 EP disclosed
US-6420593-B2 COMPRISES REACTING IMINODIACETONITRILE WITH ALDEHYDES AND HYDROGEN CYANIDE OR ALKALI METAL CYANIDES; USEFUL AS BIODEGRADABLE COMPLEXING AGENTS FOR ALKALI METAL AND HEAVY METAL IONS BASF AKTIENGESELLSCHAFT (DE) 2002-07-16 US disclosed
US-20010034457-A1 Method for producing long-chain glycine-N,N-diacetic acid derivatives BASF AKTIENGESELLSCHAFT (DE) 2001-10-25 US disclosed
US-6307086-B1 PREPARATION OF LONG-CHAIN SUBSTITUTED NITRILOTRIACETONITRILES FROM IMINODIACETONITRILE, LONG-CHAIN ALDEHYDE AND HCN OR ALKALI METAL CYANIDE OR FROM AN ALPHA-AMINO LONG-CHAIN NITRILE, FORMALDEHYDE AND HCN OR ALKALI METAL CYANIDE BASF AKTIENGESELLSCHAFT (DE) 2001-10-23 US disclosed
EP-1005447-A2 METHOD FOR PRODUCING LONG-CHAIN GLYCINE-N,N-DIACETIC ACID DERIVATIVES BASF AKTIENGESELLSCHAFT (DE) 2000-06-07 EP disclosed
WO-1999010314-A2 METHOD FOR PRODUCING LONG-CHAIN GLYCINE-N,N-DIACETIC ACID DERIVATIVES BASF AKTIENGESELLSCHAFT (DE) 1999-03-04 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20010034457-A1 Method for producing long-chain glycine-N,N-diacetic acid derivatives SCO2, HAO2, CLIC1 SLC22A1 626/4885ALDH1A1 791/4885TP53 3976/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.