SCHEMBL164088

SCHEMBL164088

CC1CN(c2ccc(F)cc2-c2cnc(N3CCC([S+](C)[O-])CC3)nc2)CCN1C(=O)CN1Cc2ccccc2C1=O

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PREP P48147 2/20 0.40
DPP4 P27487 1/20 0.40
FAP Q12884 1/20 0.40
DPP8 Q6V1X1 1/20 0.40
DPP9 Q86TI2 1/20 0.40
TNF P01375 1/20 0.37
WDR5 P61964 3/20 0.37
CXCR3 P49682 6/20 0.36
THRB P10828 1/20 0.36
HCRTR1 O43613 1/20 0.36
HCRTR2 O43614 1/20 0.36
HTR1A P08908 1/20 0.36
HTR2A P28223 1/20 0.36
TMEM97 Q5BJF2 1/20 0.36
MAPK1 P28482 3/20 0.36
XIAP P98170 1/20 0.35
BIRC2 Q13490 1/20 0.35

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
SCHEMBL164089 0.88 PREP (0.39) PREPDPP4FAPDPP8DPP9
SCHEMBL163786 0.85 PREP (0.40) PREPDPP4FAPDPP8DPP9
SCHEMBL165356 0.83 PREP (0.44) PREPDPP4FAPDPP8DPP9
SCHEMBL113349 0.83 CXCR3 (0.50) TNFWDR5CXCR3
SCHEMBL163682 0.83 CXCR3 (0.40) PREPDPP4FAPDPP8DPP9
SCHEMBL15925516 0.81 PREP (0.42) PREPDPP4FAPDPP8DPP9
SCHEMBL164266 0.81 CXCR3 (0.38) PREPDPP4FAPDPP8DPP9
SCHEMBL161709 0.79 CXCR3 (0.48) PREPDPP4FAPDPP8DPP9
SCHEMBL3739637 0.78 THRB (0.44) PREPDPP4FAPDPP8DPP9
SCHEMBL168466 0.78 THRB (0.45) PREPDPP4FAPDPP8DPP9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424840-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP claimed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO claimed
EP-2424840-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP disclosed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed