SCHEMBL3673974

SCHEMBL3673974

CC(C)C(O)C(C#N)c1ccc2ccccc2c1

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
UGT2B7 P16662 1/20 0.56
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
CYP2D6 P10635 2/20 0.45
AOC3 Q16853 1/20 0.45
CYP1A2 P05177 1/20 0.45
TSHR P16473 1/20 0.45
HIF1A Q16665 1/20 0.45
ATM Q13315 1/20 0.45
SLC6A2 P23975 9/20 0.42
SLC6A4 P31645 9/20 0.42
SLC6A3 Q01959 9/20 0.42
MMP9 P14780 1/20 0.40
KCNH2 Q12809 5/20 0.39
CYP3A4 P08684 1/20 0.39

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
SCHEMBL5231024 0.86 UGT2B7 (0.53) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL8116258 0.83 SLC6A2 (0.55) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL3663686 0.79 SLC6A2 (0.54) UGT2B7MEN1KMT2ACYP2D6TSHR
SCHEMBL11546302 0.77 UGT2B7 (0.47) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL17455348 0.77 SLC6A2 (0.56) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL17455440 0.75 UGT2B7 (0.57) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL10399050 0.75 UGT2B7 (0.57) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL3041531 0.75 TSHR (0.57) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL27536762 0.75 TSHR (0.57) UGT2B7MEN1KMT2ACYP2D6AOC3
SCHEMBL12004836 0.75 SLC6A2 (0.45) UGT2B7MEN1KMT2ACYP2D6CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100168246-A1 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE RICHELSON ELLIOTT 2010-07-01 US disclosed
US-20080275272-A1 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE RICHELSON ELLIOTT 2008-11-06 US disclosed
US-20070197662-A1 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE VIRGINIA TECH INTELLECTUAL PROPERTIES, INC. 2007-08-23 US disclosed
US-7214826-B2 Amine compounds and inhibiting neurotransmitter reuptake MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH (US) 2007-05-08 US disclosed
EP-1414425-A4 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE MAYO FOUNDATION (US) 2007-04-11 EP disclosed
US-20050215647-A1 Amine compounds and inhibiting neurotransmitter reuptake Mayo Foundation for Medical Education and Research and Virginia Tech Intellectual Properties, Inc. 2005-09-29 US disclosed
US-6914080-B2 Amine compounds and inhibiting neurotransmitter reuptake MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH (US) 2005-07-05 US disclosed
US-20040143022-A1 Amine compounds and inhibiting neurotransmitter reuptake MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH 2004-07-22 US disclosed
EP-1414425-A1 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH (US) 2004-05-06 EP disclosed
US-6700018-B2 3-HYDROXY-2-(2-NAPHTHYL)PENTYLAMINE DERIVATIVES MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH 2004-03-02 US disclosed
US-20030027869-A1 Amine compounds and inhibiting neurotransmitter reuptake VIRGINIA TECH INTELLECTUAL PROPERTIES, INC. 2003-02-06 US disclosed
WO-2003007929-A1 AMINE COMPOUNDS AND INHIBITING NEUROTRANSMITTER REUPTAKE MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH (US) 2003-01-30 WO disclosed