SCHEMBL742550

SCHEMBL742550

COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(NC(C)=O)cc4)cc3)C2)nc2c(F)cccc21

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 7/20 0.35
CFD P00746 2/20 0.35
CYP2D6 P10635 1/20 0.34
HRH1 P35367 1/20 0.34
SIRT2 Q8IXJ6 1/20 0.34
POLB P06746 1/20 0.33
MAPK1 P28482 1/20 0.33
BTK Q06187 1/20 0.33
MAPT P10636 1/20 0.33
DPP4 P27487 3/20 0.33
ATM Q13315 2/20 0.32
DPP8 Q6V1X1 1/20 0.32
DPP7 Q9UHL4 1/20 0.32

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
SCHEMBL742549 1.00 MCHR1 (0.35) MCHR1CFDCYP2D6HRH1SIRT2
SCHEMBL740771 0.91 HTT (0.39) CFDCYP2D6HRH1POLBBTK
SCHEMBL740772 0.91 HTT (0.39) CFDCYP2D6HRH1POLBBTK
SCHEMBL741190 0.89 MCHR1 (0.43) MCHR1CYP2D6HRH1
SCHEMBL741191 0.89 MCHR1 (0.43) MCHR1CYP2D6HRH1
SCHEMBL741425 0.89 CFD (0.36) CFDCYP2D6HRH1MAPK1BTK
SCHEMBL741424 0.89 CFD (0.36) CFDCYP2D6HRH1MAPK1BTK
SCHEMBL741440 0.88 CFD (0.36) CFDCYP2D6HRH1MAPK1BTK
SCHEMBL742009 0.88 CFD (0.35) CFDCYP2D6HRH1MAPK1BTK
SCHEMBL741441 0.88 CFD (0.36) CFDCYP2D6HRH1MAPK1BTK

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