Sugi Predict

Sugi Predict / Compounds / SCHEMBL763469

SCHEMBL763469

SCHEMBL763469

CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1

nearest known ligand 0.45

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HRH1 P35367 9/20 0.45
▸ CYP2D6 P10635 7/20 0.45
▸ KCNH2 Q12809 11/20 0.42
▸ CHRM1 P11229 3/20 0.42
▸ TP53 P04637 1/20 0.39
▸ USP2 O75604 1/20 0.39
▸ POLB P06746 1/20 0.39
▸ CYP3A4 P08684 1/20 0.38
▸ KLK5 Q9Y337 1/20 0.38

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
SCHEMBL762676 0.93 HRH1 (0.42) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL762674 0.92 HRH1 (0.41) HRH1CYP2D6KCNH2CHRM1USP2
SCHEMBL742498 0.89 HRH1 (0.49) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL762820 0.86 HRH1 (0.44) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL762816 0.86 HRH1 (0.42) HRH1CYP2D6KCNH2CHRM1USP2
SCHEMBL762570 0.86 HRH1 (0.42) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL763178 0.84 HRH1 (0.43) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL763880 0.84 HRH1 (0.43) HRH1CYP2D6KCNH2CHRM1TP53
SCHEMBL763858 0.84 KCNH2 (0.42) HRH1CYP2D6KCNH2CHRM1USP2
SCHEMBL762801 0.84 TP53 (0.41) HRH1CYP2D6KCNH2CHRM1TP53

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