SCHEMBL4031368

SCHEMBL4031368

CC(C)(CNC(=O)OCc1ccccc1)OC(=O)[C@H]1CCCN[C@@H]1c1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PREP P48147 2/20 0.41
ALDH1A1 P00352 1/20 0.41
FKBP1A P62942 2/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
CPB1 P15086 1/20 0.39
GAA P10253 1/20 0.38
HTR2C P28335 1/20 0.38
HTR2B P41595 1/20 0.38
CTSL P07711 1/20 0.37
LMNA P02545 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
F2 P00734 1/20 0.37
TSHR P16473 1/20 0.37

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
SCHEMBL7397160 0.80 ALDH1A1 (0.43) PREPALDH1A1FKBP1AMEN1KMT2A
SCHEMBL4021820 0.79 TACR1 (0.39) MEN1KMT2ALMNASMN1; SMN2TSHR
SCHEMBL8036361 0.79 ITGB3 (0.45) ALDH1A1FKBP1AMEN1KMT2ACPB1
SCHEMBL7367007 0.78 ALDH1A1 (0.43) ALDH1A1FKBP1AMEN1KMT2ACPB1
SCHEMBL5225669 0.75 MAPT (0.48) HTR2C
SCHEMBL27298881 0.74 SLC6A2 (0.50) TSHR
SCHEMBL9294530 0.74 SLC6A2 (0.50) TSHR
SCHEMBL7654723 0.74 SLC6A2 (0.50) TSHR
SCHEMBL3376268 0.74 ALDH1A1 (0.50) ALDH1A1CPB1GAACTSLTSHR
SCHEMBL3829346 0.74 ALDH1A1 (0.50) ALDH1A1CPB1GAACTSLTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1545525-A4 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2009-07-01 EP disclosed
EP-1119356-A4 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2008-01-09 EP disclosed
EP-1545525-A2 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2005-06-29 EP disclosed
WO-2004029024-A2 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2004-04-08 WO disclosed
EP-1119356-A1 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2001-08-01 EP disclosed
WO-2000018403-A1 RADIOLABELED NEUROKININ-1 RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2000-04-06 WO disclosed