SCHEMBL13985228

SCHEMBL13985228

CNc1nc([C@H]2CC[C@@H](C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1C

nearest known ligand 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CRHR1 P34998 1/20 0.35
HSD11B1 P28845 1/20 0.35
AVPR1A P37288 1/20 0.35
USP14 P54578 10/20 0.34
RORC P51449 1/20 0.32
TDP2 O95551 2/20 0.32
USP5 P45974 1/20 0.32
USP7 Q93009 1/20 0.32
TRPV1 Q8NER1 1/20 0.31
PDE4B Q07343 1/20 0.31
DRD1 P21728 1/20 0.31
DRD5 P21918 1/20 0.31
PDE1A P54750 1/20 0.31

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
SCHEMBL13985417 0.88 HSD11B1 (0.37) CRHR1HSD11B1AVPR1AUSP14TDP2
SCHEMBL4755529 0.87 DRD1 (0.39) CRHR1AVPR1ADRD1DRD5
SCHEMBL4755531 0.87 DRD1 (0.39) CRHR1AVPR1ADRD1DRD5
SCHEMBL13985527 0.82 HSD11B1 (0.36) CRHR1HSD11B1AVPR1AUSP14RORC
SCHEMBL4756580 0.80 USP14 (0.36) CRHR1HSD11B1AVPR1AUSP14USP5
SCHEMBL13985520 0.79 USP14 (0.38) HSD11B1AVPR1AUSP14TDP2USP5
SCHEMBL4756663 0.79 RORC (0.35) CRHR1HSD11B1AVPR1AUSP14RORC
SCHEMBL4755228 0.78 DRD1 (0.40) CRHR1AVPR1ARORCDRD1DRD5
SCHEMBL4755225 0.78 DRD1 (0.40) CRHR1AVPR1ARORCDRD1DRD5
SCHEMBL4756551 0.78 DRD1 (0.40) CRHR1AVPR1ARORCDRD1DRD5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008156607-A1 SUBSTITUTED PYRIMIDINONES NEUROGEN CORPORATION (US) 2008-12-24 WO disclosed