Sugi Predict

Sugi Predict / Compounds / SCHEMBL16301237

SCHEMBL16301237

SCHEMBL16301237

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(N)cc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HRH1 P35367 9/20 0.40
▸ CYP2D6 P10635 7/20 0.40
▸ KCNH2 Q12809 10/20 0.39
▸ CHRM1 P11229 3/20 0.39
▸ KLK5 Q9Y337 1/20 0.38
▸ AGTR2 P50052 3/20 0.37
▸ AGTR1 P30556 2/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ PROKR1 Q8TCW9 1/20 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 0.95 KCNH2 (0.42) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL764968 0.94 KCNH2 (0.39) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL765061 0.94 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL16301236 0.93 KCNH2 (0.47) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL739119 0.93 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL739120 0.93 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL739548 0.93 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL739547 0.93 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL764391 0.92 HRH1 (0.38) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL763874 0.92 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1KLK5

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