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SCHEMBL113908

SCHEMBL113908

CC1CN(c2ccc(C(F)(F)F)cc2-c2cnc(N3CCC(S(C)(=O)=O)CC3)nc2)CCN1C(C=O)n1cnc2cccnc21

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ DGAT1 O75907 1/20 0.36
▸ CXCR3 P49682 13/20 0.34
▸ WDR5 P61964 2/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ OGA O60502 2/20 0.32
▸ KCNH2 Q12809 2/20 0.32
▸ IDO1 P14902 1/20 0.32

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
SCHEMBL113496 0.92 CXCR3 (0.32) CXCR3WDR5
SCHEMBL114031 0.89 CXCR3 (0.35) CXCR3
SCHEMBL114147 0.82 CXCR3 (0.34) CXCR3KCNH2
SCHEMBL114320 0.81 ATR (0.32) ALDH1A1OGA
SCHEMBL15911272 0.81 WDR5 (0.36) CXCR3WDR5OGAKCNH2
SCHEMBL116694 0.81 CXCR3 (0.55) CXCR3KCNH2
SCHEMBL15911415 0.81 CXCR3 (0.40) DGAT1CXCR3KCNH2
SCHEMBL15911260 0.74 WDR5 (0.36) WDR5ALDH1A1
SCHEMBL3736137 0.72 CXCR3 (0.54) CXCR3KCNH2
SCHEMBL113954 0.72 CXCR3 (0.57) CXCR3KCNH2

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 2 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 disclosed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 — — WO disclosed