Sugi Predict

Sugi Predict / Compounds / SCHEMBL763236

SCHEMBL763236

SCHEMBL763236

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

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 10/20 0.42
▸ HRH1 P35367 11/20 0.42
▸ CYP2D6 P10635 7/20 0.42
▸ CHRM1 P11229 3/20 0.41
▸ CYP3A4 P08684 1/20 0.38
▸ PROKR1 Q8TCW9 1/20 0.38
▸ USP2 O75604 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ MCHR1 Q99705 1/20 0.37

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
SCHEMBL763296 0.94 KCNH2 (0.42) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL742174 0.93 HRH1 (0.42) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL742175 0.93 HRH1 (0.42) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL763315 0.92 KCNH2 (0.41) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762933 0.92 KCNH2 (0.41) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762734 0.92 KCNH2 (0.41) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762908 0.92 KCNH2 (0.45) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762905 0.91 ATM (0.41) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762733 0.91 KCNH2 (0.41) KCNH2HRH1CYP2D6CHRM1CYP3A4
SCHEMBL762639 0.91 KCNH2 (0.40) 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