SCHEMBL13552181

SCHEMBL13552181

C[C@H](NCC[C@](O)(CC(C)(C)C#N)c1ccc(F)cc1)c1ccc(-c2ccn(C)c(=O)c2)cc1

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 13/20 0.47
CYP2C9 P11712 4/20 0.40
CYP3A4 P08684 2/20 0.40
CYP2C19 P33261 2/20 0.40
EP300 Q09472 1/20 0.34
CTSC P53634 1/20 0.33
KIT P10721 2/20 0.33
AR P10275 1/20 0.33

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
SCHEMBL14865107 0.71 CASR (0.34) HSD11B1
SCHEMBL15959034 0.65 CASR (0.41) HSD11B1CYP2C9CYP3A4CYP2C19
SCHEMBL13638260 0.65 ALDH1A1 (0.35)
SCHEMBL120298 0.64 HSD11B1 (1.00) HSD11B1CYP2C9CYP3A4CYP2C19
SCHEMBL120297 0.64 HSD11B1 (1.00) HSD11B1CYP2C9CYP3A4CYP2C19
SCHEMBL15675005 0.63 HSD11B1 (0.45) HSD11B1CYP2C9CYP3A4CYP2C19
SCHEMBL15959037 0.62 HTR1A (0.44) CYP2C9CYP3A4CYP2C19
SCHEMBL13953687 0.62 CASR (0.38)
SCHEMBL957448 0.62 CASR (0.38)
SCHEMBL15368397 0.62 GPR139 (0.35) CYP2C9CYP3A4CYP2C19

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-2010011314-A1 CYCLIC INHIBITORS OF 11 BETA-HYDROXYSTEROID DEHYDROGENASE 1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-28 WO disclosed