SCHEMBL5403403

SCHEMBL5403403

O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1

nearest known ligand 0.78

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ACHE P22303 9/20 0.78
BACE1 P56817 9/20 0.78
BCHE P06276 7/20 0.78
SIGMAR1 Q99720 4/20 0.71
POLB P06746 1/20 0.67
MEN1 O00255 3/20 0.65
KMT2A Q03164 3/20 0.65
MAPT P10636 1/20 0.62
PKM P14618 1/20 0.62
MAPK1 P28482 1/20 0.62
RAB9A P51151 1/20 0.62

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
SCHEMBL4531997 0.85 POLB (0.86) ACHEBACE1BCHEPOLBMEN1
SCHEMBL14367985 0.80 ACHE (1.00) ACHEBACE1BCHEMEN1KMT2A
SCHEMBL7695958 0.80 HTR5A (0.77) ACHEBACE1BCHEMEN1KMT2A
SCHEMBL1801792 0.80 ACHE (0.76) ACHEBACE1BCHESIGMAR1MEN1
SCHEMBL3602487 0.80 SIGMAR1 (0.73) ACHEBACE1BCHESIGMAR1POLB
SCHEMBL15670588 0.79 POLB (0.76) ACHEBACE1BCHEPOLBMEN1
SCHEMBL3087992 0.79 POLB (0.76) ACHEBACE1BCHEPOLBMEN1
SCHEMBL16464079 0.79 POLB (0.76) ACHEBACE1BCHEPOLBMEN1
Hydrochloric Acid SCHEMBL11098239 0.79 SIGMAR1 (0.72) ACHEBACE1BCHESIGMAR1POLB
SCHEMBL15006949 0.78 ACHE (0.64) ACHEBACE1BCHESIGMAR1MEN1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7285664-B2 Heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments S.C.R.A.S. SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2007-10-23 US disclosed
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments IPSEN PHARMA S.A.S. (FR) 2005-10-13 US disclosed
US-6936715-B2 Lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2005-08-30 US disclosed
EP-1265891-B1 NOVEL LIPOIC ACID HETEROCYCLIC OR BENZENE DERIVATIVES, PREPARATION AND USE THEREOF AS MEDICINES CONSEILS DE RECH SET D APPLIC (FR) 2004-12-29 EP disclosed
US-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines IPSEN PHARMA S.A.S. (FR) 2003-06-05 US disclosed
EP-1265891-A2 NOVEL LIPOIC ACID HETEROCYCLIC OR BENZENE DERIVATIVES, PREPARATION AND USE THEREOF AS MEDICINES SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2002-12-18 EP disclosed
WO-2001068643-A2 NOVEL LIPOIC ACID HETEROCYCLIC OR BENZENE DERIVATIVES, PREPARATION AND USE THEREOF AS MEDICINES SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2001-09-20 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 (2 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-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines LTC4S, LPO, COASY ACHE 625/4885BACE1 2135/4885BCHE 371/4885
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments LPO, LTC4S, BBOX1 ACHE 480/4885BACE1 1981/4885BCHE 364/4885

“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.