SCHEMBL763855

SCHEMBL763855

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccnc(F)c4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 11/20 0.40
CYP2D6 P10635 9/20 0.40
KCNH2 Q12809 8/20 0.38
CHRM1 P11229 3/20 0.38
PROKR1 Q8TCW9 1/20 0.36
MAPT P10636 2/20 0.36
TP53 P04637 1/20 0.36
AGTR1 P30556 2/20 0.36
AGTR2 P50052 2/20 0.36

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
SCHEMBL763858 0.92 KCNH2 (0.42) HRH1CYP2D6KCNH2CHRM1AGTR1
SCHEMBL742614 0.90 HRH1 (0.40) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL742613 0.90 HRH1 (0.40) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL16301236 0.90 KCNH2 (0.47) HRH1CYP2D6KCNH2CHRM1MAPT
SCHEMBL16301237 0.90 HRH1 (0.40) HRH1CYP2D6KCNH2CHRM1PROKR1
SCHEMBL763838 0.90 HRH1 (0.40) HRH1CYP2D6KCNH2CHRM1MAPT
SCHEMBL763924 0.90 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1AGTR1
SCHEMBL10292639 0.90 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1AGTR1
SCHEMBL739547 0.89 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1
SCHEMBL739548 0.89 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1

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
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed