SCHEMBL742322

SCHEMBL742322

COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(N4CCN(c5ccccc5)C(=O)C4)cc3)C2)nc2ccccc21

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAPT P10636 9/20 0.42
TP53 P04637 6/20 0.42
KCNH2 Q12809 6/20 0.40
HRH1 P35367 4/20 0.40
CYP2D6 P10635 2/20 0.40
THRB P10828 1/20 0.40
CHRM1 P11229 1/20 0.40
PIK3CD O00329 1/20 0.37
PIK3CB P42338 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
BLM P54132 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
SCHEMBL742321 1.00 MAPT (0.42) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL763295 0.93 TP53 (0.44) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741578 0.93 KCNH2 (0.45) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741579 0.93 KCNH2 (0.45) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741564 0.91 MAPT (0.41) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741563 0.91 MAPT (0.41) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741762 0.90 MAPT (0.43) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL741761 0.90 MAPT (0.43) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL740915 0.89 MAPT (0.39) MAPTTP53KCNH2HRH1CYP2D6
SCHEMBL740916 0.89 MAPT (0.39) MAPTTP53KCNH2HRH1CYP2D6

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 claimed
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed