Sugi Predict

Sugi Predict / Compounds / SCHEMBL740611

SCHEMBL740611

SCHEMBL740611

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)N(C(=O)O)C(C)(C)C)C2)nc2ccc(C(C)C)cc21

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 6/20 0.38
▸ HRH1 P35367 6/20 0.38
▸ CYP2D6 P10635 5/20 0.38
▸ PPARA Q07869 1/20 0.38
▸ CHRM1 P11229 1/20 0.36
▸ PROKR1 Q8TCW9 6/20 0.35
▸ BCL9 O00512 4/20 0.34
▸ CTNNB1 P35222 4/20 0.34
▸ CYP3A4 P08684 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
SCHEMBL742065 0.93 HRH1 (0.39) KCNH2HRH1CYP2D6PPARACHRM1
SCHEMBL738741 0.93 KCNH2 (0.39) KCNH2HRH1CYP2D6CHRM1PROKR1
SCHEMBL741317 0.93 HRH1 (0.45) KCNH2HRH1CYP2D6CHRM1PROKR1
SCHEMBL740359 0.91 ADORA2A (0.40) KCNH2HRH1CYP2D6CHRM1
SCHEMBL738710 0.90 KCNH2 (0.37) KCNH2HRH1CYP2D6CHRM1PROKR1
SCHEMBL742192 0.89 HRH1 (0.40) KCNH2HRH1CYP2D6CHRM1
SCHEMBL762659 0.87 KCNH2 (0.39) KCNH2HRH1CYP2D6PPARACHRM1
SCHEMBL739665 0.87 KCNH2 (0.39) KCNH2HRH1CYP2D6PPARACHRM1
SCHEMBL739666 0.87 KCNH2 (0.39) KCNH2HRH1CYP2D6PPARACHRM1
SCHEMBL742487 0.87 HRH1 (0.36) KCNH2HRH1CYP2D6PPARACHRM1

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