Sugi Predict

Sugi Predict / Compounds / SCHEMBL742614

SCHEMBL742614

SCHEMBL742614

COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-c4ccc(C(=O)O)c(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 9/20 0.40
▸ CYP2D6 P10635 7/20 0.40
▸ KCNH2 Q12809 8/20 0.38
▸ CHRM1 P11229 3/20 0.38
▸ MAPK1 P28482 2/20 0.37
▸ AGTR2 P50052 3/20 0.36
▸ AGTR1 P30556 2/20 0.36
▸ KLK5 Q9Y337 1/20 0.36
▸ TP53 P04637 1/20 0.35

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
SCHEMBL742613 1.00 HRH1 (0.40) HRH1CYP2D6KCNH2CHRM1MAPK1
SCHEMBL10293052 0.94 HRH1 (0.39) HRH1CYP2D6KCNH2CHRM1MAPK1
SCHEMBL741726 0.94 HRH1 (0.38) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL762627 0.94 HRH1 (0.38) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL741727 0.94 HRH1 (0.38) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL763858 0.93 KCNH2 (0.42) HRH1CYP2D6KCNH2CHRM1AGTR2
SCHEMBL16301226 0.93 HRH1 (0.38) HRH1CYP2D6KCNH2CHRM1MAPK1
SCHEMBL739547 0.92 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL739548 0.92 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1KLK5
SCHEMBL763924 0.91 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1AGTR2

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