SCHEMBL3463735

SCHEMBL3463735

C1=C(c2cccnc2)CCC12CCCNC2

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MAPKAPK2 P49137 3/20 0.38
ALDH1A1 P00352 2/20 0.37
CYP1A2 P05177 2/20 0.37
NISCH Q9Y2I1 1/20 0.37
THRB P10828 1/20 0.37
CYP2C19 P33261 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2A6 P11509 1/20 0.37
CYP19A1 P11511 1/20 0.37
CYP11B1 P15538 1/20 0.37
CYP11B2 P19099 1/20 0.37
CHRNA7 P36544 1/20 0.36

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
SCHEMBL3463987 0.92 ALDH1A1 (0.39) ALDH1A1CYP1A2NISCHTHRBCYP2C19
SCHEMBL3463782 0.87 CHRNB2 (0.43) ALDH1A1CYP1A2NISCHTHRBCYP2C19
SCHEMBL3464662 0.83 ROCK2 (0.36) CHRNA7
SCHEMBL3463811 0.77 CHRNB2 (0.38) ALDH1A1CYP1A2CYP3A4CYP2A6CHRNA7
SCHEMBL3462901 0.77
SCHEMBL3464865 0.77 CHRNB2 (0.37) CYP2A6CYP11B1CYP11B2
SCHEMBL3462900 0.77 CHRNB2 (0.45) CYP11B2CHRNA7
SCHEMBL3464367 0.77 NISCH (0.36) ALDH1A1CYP1A2NISCHCYP3A4CHRNA7
SCHEMBL3463820 0.76 NPY5R (0.30)
SCHEMBL3463106 0.75 CHRNB2 (0.41) CYP1A2CYP11B1CYP11B2CHRNA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100240689-A1 N-ARYL AZASPIROALKENE AND AZASPIROALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF TARGACEPT, INC. (US) 2010-09-23 US claimed
US-7754708-B2 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof TARGACEPT, INC. (US) 2010-07-13 US claimed
US-20080242689-A1 Analgesics, central nervous system disorders, obesity, side effect reduction BHATTI BALWINDER 2008-10-02 US claimed
US-7384929-B2 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof TARGACEPT, INC. (US) 2008-06-10 US claimed
EP-1802601-A1 AZASPIROALKENE AND AZAPIROALKANE COMPOUNDS WITH NICOTINIC CHOLINERGIC RECEPTOR ACTIVITY Targacept, Inc. (US) 2007-07-04 EP claimed
US-20060074067-A1 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof BHATTI BALWINDER 2006-04-06 US claimed
WO-2006034089-A1 AZASPIROALKENE AND AZASPIROALKANE COMPOUNDS WITH NICOTINIC CHOLINERGIC RECEPTOR ACTIVITY TARGACEPT, INC. (US) 2006-03-30 WO claimed
US-20100240689-A1 N-ARYL AZASPIROALKENE AND AZASPIROALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF TARGACEPT, INC. (US) 2010-09-23 US disclosed
US-7754708-B2 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof TARGACEPT, INC. (US) 2010-07-13 US disclosed
US-20080242689-A1 Analgesics, central nervous system disorders, obesity, side effect reduction BHATTI BALWINDER 2008-10-02 US disclosed
US-7384929-B2 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof TARGACEPT, INC. (US) 2008-06-10 US disclosed
EP-1802601-A1 AZASPIROALKENE AND AZAPIROALKANE COMPOUNDS WITH NICOTINIC CHOLINERGIC RECEPTOR ACTIVITY Targacept, Inc. (US) 2007-07-04 EP disclosed
US-20060074067-A1 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof BHATTI BALWINDER 2006-04-06 US disclosed
WO-2006034089-A1 AZASPIROALKENE AND AZASPIROALKANE COMPOUNDS WITH NICOTINIC CHOLINERGIC RECEPTOR ACTIVITY TARGACEPT, INC. (US) 2006-03-30 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 (3 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-20100240689-A1 N-ARYL AZASPIROALKENE AND AZASPIROALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF MUSK, TNNC1, CHRNA5 MAPKAPK2 2491/4885ALDH1A1 883/4885CYP1A2 167/4885
US-20060074067-A1 N-aryl azaspiroalkene and azaspiroalkane compounds and methods of preparation and use thereof MUSK, TNNC1, CHRNA5 MAPKAPK2 2491/4885ALDH1A1 883/4885CYP1A2 167/4885
US-20080242689-A1 Analgesics, central nervous system disorders, obesity, side effect reduction OPRL1, OPRK1, ACHE MAPKAPK2 2447/4885ALDH1A1 594/4885CYP1A2 76/4885

“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.