SCHEMBL621429

SCHEMBL621429

CC(C/C=C/c1cnc2[nH]ccc2c1)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK8 P49336 9/20 0.35
MAP4K1 Q92918 1/20 0.35
KDR P35968 2/20 0.34
IRAK4 Q9NWZ3 2/20 0.34
PLK4 O00444 1/20 0.34
DCLK1 O15075 1/20 0.34
ROCK2 O75116 1/20 0.34
PRKD3 O94806 1/20 0.34
MAP4K4 O95819 1/20 0.34
PAK4 O96013 1/20 0.34
CHEK2 O96017 1/20 0.34
INSR P06213 1/20 0.34
CDK1 P06493 1/20 0.34
FES P07332 1/20 0.34
ROS1 P08922 1/20 0.34
PDGFRB P09619 1/20 0.34
PDGFRA P16234 1/20 0.34
FER P16591 1/20 0.34
CDK2 P24941 1/20 0.34
MARK3 P27448 1/20 0.34

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
SCHEMBL621430 1.00 CDK8 (0.35) CDK8MAP4K1KDRIRAK4PLK4
SCHEMBL620441 0.82 AAK1 (0.34) AAK1
SCHEMBL620440 0.82 AAK1 (0.34) AAK1
SCHEMBL5224582 0.78 CDK8 (0.36) CDK8KDRIRAK4PLK4DCLK1
SCHEMBL7097849 0.78 CHRNB2 (0.36) AAK1
SCHEMBL7099305 0.77 AAK1 (0.37) AAK1
SCHEMBL3011557 0.77 AAK1 (0.36) AAK1
SCHEMBL3011552 0.77 AAK1 (0.36) AAK1
SCHEMBL7170974 0.76 AAK1 (0.33) AAK1
SCHEMBL7170702 0.76 AAK1 (0.33) AAK1

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-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
US-8053451-B2 Hydroxybenzoate salts of metanicotine compounds TARGACEPT, INC. (US) 2011-11-08 US disclosed
EP-2371818-A1 Hydroxybenzoate salts of metanicotine compounds Targacept, Inc. (US) 2011-10-05 EP 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
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
EP-1311265-B1 PHARMACEUTICAL COMPOSITIONS FOR TREATING NEUROLOGICAL DISORDERS TARGACEPT INC (US) 2004-12-29 EP disclosed
US-6743812-B1 2,3-DIACYLTARTARIC ACID SALTS OF E-METANICOTINE; NERVOUS SYSTEM DISORDERS; AGONISTS OF SPECIFIC NICOTINIC RECEPTOR SUBTYPES TARGACEPT, INC. 2004-06-01 US disclosed
US-20030087915-A1 Pharmaceutical compositions and methods for use DULL GARY MAURICE (US) 2003-05-08 US disclosed
US-6492399-B1 SUCH AS N-METHYL-4-(3-(5-NITRO-6-AMINOPYRIDIN)YL)-3-BUTEN-1-AMINE; NICOTINIC CHOLINERGIC RECEPTOR AGONISTS TARGACEPT, INC. 2002-12-10 US disclosed
US-6455554-B1 COMPOUNDS CAPABLE OF AFFECTING NICOTINIC CHOLINERGIC RECEPTORS; TREATOMG CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. 2002-09-24 US disclosed
US-6432954-B1 CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. 2002-08-13 US 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 CDK8 3455/4885MAP4K1 1956/4885KDR 3563/4885
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 CDK8 3638/4885MAP4K1 564/4885KDR 786/4885
US-20140039014-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT CDK8 3436/4885MAP4K1 2009/4885KDR 3487/4885
US-20120041033-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT CDK8 3436/4885MAP4K1 2009/4885KDR 3487/4885
US-20030087915-A1 Pharmaceutical compositions and methods for use H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, CYP4B1, HTR3E CDK8 2529/4885MAP4K1 3656/4885KDR 3441/4885
US-20140288132-A1 HYDROXYBENZOATE SALTS OF METANICOTINE COMPOUNDS MAOB, SLC6A3, HTT CDK8 3455/4885MAP4K1 1956/4885KDR 3563/4885
US-20060122238-A1 Hydroxybenzoate salts of metanicotine compounds MAOB, SLC6A3, HTT CDK8 3436/4885MAP4K1 2009/4885KDR 3487/4885
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 CDK8 3582/4885MAP4K1 574/4885KDR 786/4885

“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.