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Sugi Predict / Compounds / SCHEMBL763307

SCHEMBL763307

SCHEMBL763307

COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)NCCO)nc4)cc3)C2)nc2ccccc21

nearest known ligand 0.41

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 10/20 0.41
▸ HRH1 P35367 10/20 0.40
▸ CYP2D6 P10635 7/20 0.40
▸ BTK Q06187 1/20 0.40
▸ CHRM1 P11229 3/20 0.39
▸ CYP3A4 P08684 1/20 0.37
▸ PROKR1 Q8TCW9 1/20 0.37
▸ 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
SCHEMBL763313 0.97 KCNH2 (0.41) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL740939 0.93 BTK (0.41) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL740938 0.93 BTK (0.41) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL763542 0.92 KCNH2 (0.42) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL744675 0.92 HRH1 (0.40) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL763252 0.91 HRH1 (0.44) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL739769 0.90 BTK (0.41) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL739770 0.90 BTK (0.41) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL765392 0.89 HRH1 (0.37) KCNH2HRH1CYP2D6BTKCHRM1
SCHEMBL763506 0.89 KCNH2 (0.44) KCNH2HRH1CYP2D6CHRM1CYP3A4

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