SCHEMBL617888

SCHEMBL617888

CNCCC=Cc1ccc[n+]([O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 4/20 0.51
KMT2A Q03164 4/20 0.51
CYP2D6 P10635 3/20 0.51
CHRNB2 P17787 2/20 0.51
CHRNB4 P30926 2/20 0.51
CHRNA3 P32297 2/20 0.51
CHRNA7 P36544 2/20 0.51
CHRNA4 P43681 2/20 0.51
CYP2C19 P33261 2/20 0.51
CYP2C9 P11712 1/20 0.51
ALOX15 P16050 1/20 0.51
GPR84 Q9NQS5 2/20 0.33
LMNA P02545 4/20 0.33
CYP3A4 P08684 3/20 0.33
SLC6A2 P23975 2/20 0.33
RAB9A P51151 2/20 0.33
MAPT P10636 2/20 0.33
CYP1A2 P05177 2/20 0.33
NPC1 O15118 1/20 0.33
TP53 P04637 1/20 0.33

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
SCHEMBL617887 1.00 MEN1 (0.51) MEN1KMT2ACYP2D6CHRNB2CHRNB4
SCHEMBL10993992 0.77 TNNC1 (0.39) HTT
SCHEMBL10980430 0.77 TNNC1 (0.39) HTT
SCHEMBL10993991 0.77 TNNC1 (0.39) HTT
SCHEMBL10980426 0.77 TNNC1 (0.39) HTT
SCHEMBL618093 0.76 CHRNB2 (0.54) CHRNB2CHRNA4GPR84RAB9AHTR2A
SCHEMBL618094 0.76 CHRNB2 (0.54) CHRNB2CHRNA4GPR84RAB9AHTR2A
SCHEMBL1256496 0.76 CHRNB2 (0.64) MEN1KMT2ACYP2D6CHRNB2CHRNB4
SCHEMBL1831471 0.76 CHRNB2 (0.64) MEN1KMT2ACYP2D6CHRNB2CHRNB4
SCHEMBL6961531 0.75 GPR84 (0.42) GPR84RAB9A

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080249142-A1 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders TARGACEPT, INC. (US) 2008-10-09 US claimed
EP-1814853-A2 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS Targacept, Inc. (US) 2007-08-08 EP claimed
US-20060122238-A1 Hydroxybenzoate salts of metanicotine compounds DULL GARY M 2006-06-08 US claimed
WO-2006053039-A2 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS TARGACEPT, INC. (US) 2006-05-18 WO claimed
US-20150313883-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS TARGACEPT INC (US) 2015-11-05 US disclosed
US-9107915-B2 Hydroxybenzoate salts of metanicotine compounds TARGACEPT, INC. (US) 2015-08-18 US disclosed
US-20140288132-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS TARGACEPT INC (US) 2014-09-25 US disclosed
US-8778978-B2 Hydroxybenzoate salts of metanicotine compounds TARGACEPT, INC. (US) 2014-07-15 US disclosed
US-20140039014-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS TARGACEPT, INC. (US) 2014-02-06 US disclosed
US-8580826-B2 Hydroxybenzoate salts of metanicotine compounds TARGACEPT, INC. (US) 2013-11-12 US disclosed
EP-2371818-B1 Hydroxybenzoate salts of metanicotine compounds TARGACEPT INC (US) 2012-12-26 EP disclosed
US-20120041033-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MUNOZ JULIO A (US) 2012-02-16 US disclosed
EP-2371818-A1 Hydroxybenzoate salts of metanicotine compounds Targacept, Inc. (US) 2011-10-05 EP disclosed
US-20090062321-A1 Hydroxybenzoate Salts Of Metanicotine Compounds TARGACEPT, INC. (US) 2009-03-05 US disclosed
US-7459469-B2 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders TARGACEPT, INC. (US) 2008-12-02 US disclosed
US-20080249142-A1 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders TARGACEPT, INC. (US) 2008-10-09 US disclosed
EP-1814852-A2 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS Targacept, Inc. (US) 2007-08-08 EP disclosed
US-20060122237-A1 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders TARGACEPT, INC. 2006-06-08 US disclosed
US-20060122238-A1 Hydroxybenzoate salts of metanicotine compounds DULL GARY M 2006-06-08 US disclosed
WO-2006053082-A2 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS TARGACEPT, INC. (US) 2006-05-18 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 (8 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-20150313883-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT MEN1 169/4885KMT2A 603/4885CYP2D6 302/4885
US-20060122237-A1 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders NTRK1, CHRNA10, CHRNB2 MEN1 1491/4885KMT2A 1955/4885CYP2D6 970/4885
US-20140039014-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT MEN1 171/4885KMT2A 597/4885CYP2D6 276/4885
US-20120041033-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT MEN1 171/4885KMT2A 597/4885CYP2D6 276/4885
US-20140288132-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT MEN1 169/4885KMT2A 603/4885CYP2D6 302/4885
US-20060122238-A1 Hydroxybenzoate salts of metanicotine compounds MAOB, SLC6A3, HTT MEN1 171/4885KMT2A 597/4885CYP2D6 276/4885
US-20090062321-A1 Hydroxybenzoate Salts Of Metanicotine Compounds MAOB, SLC6A3, HTT MEN1 171/4885KMT2A 597/4885CYP2D6 276/4885
US-20080249142-A1 N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoate; compounds can activate nicotinic receptor and can modulate neurotransmitter secretion; neuroprotective agents; side effects reduction; pains; easy to remove impurities; heck coupling reaction; CNS disorders; inflammatory disorders NTRK1, CHRNA10, CHRNB2 MEN1 1472/4885KMT2A 1967/4885CYP2D6 974/4885

“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.