Sugi Predict

Sugi Predict / Compounds / SCHEMBL763002

SCHEMBL763002

SCHEMBL763002

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)C2)nc2ccccc21

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 5/20 0.38
▸ HRH1 P35367 5/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ MDM2 Q00987 1/20 0.37
▸ CHRM1 P11229 1/20 0.37
▸ PRCP P42785 1/20 0.35
▸ BRD4 O60885 1/20 0.35
▸ PADI4 Q9UM07 1/20 0.34

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
SCHEMBL764341 0.90 HRH1 (0.41) KCNH2HRH1CYP2D6CHRM1PRCP
SCHEMBL762828 0.90 HRH1 (0.41) KCNH2HRH1CYP2D6CHRM1PRCP
SCHEMBL742189 0.88 KCNH2 (0.38) KCNH2HRH1CYP2D6MDM2CHRM1
SCHEMBL742188 0.88 KCNH2 (0.38) KCNH2HRH1CYP2D6MDM2CHRM1
SCHEMBL763853 0.87 KCNH2 (0.41) KCNH2HRH1CYP2D6CHRM1PRCP
SCHEMBL762793 0.86 KCNH2 (0.40) KCNH2HRH1CYP2D6CHRM1PRCP
SCHEMBL763428 0.84 KCNH2 (0.44) KCNH2HRH1CYP2D6CHRM1PADI4
SCHEMBL763016 0.81 MMP7 (0.41) KCNH2HRH1CYP2D6CHRM1
SCHEMBL763858 0.80 KCNH2 (0.42) KCNH2HRH1CYP2D6CHRM1
SCHEMBL763880 0.80 HRH1 (0.43) KCNH2HRH1CYP2D6CHRM1

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