SCHEMBL738840

SCHEMBL738840

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CO)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21

nearest known ligand 0.48

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 12/20 0.48
KCNH2 Q12809 7/20 0.48
CYP2D6 P10635 7/20 0.48
CHRM1 P11229 2/20 0.46
USP2 O75604 1/20 0.42
POLB P06746 1/20 0.42
REN P00797 2/20 0.40
PROKR1 Q8TCW9 1/20 0.40

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
SCHEMBL739313 0.89 HRH1 (0.44) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL740379 0.89 HRH1 (0.44) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL741317 0.89 HRH1 (0.45) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL739588 0.89 HRH1 (0.43) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL739906 0.88 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1
SCHEMBL739476 0.87 HRH1 (0.43) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL739846 0.87 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL739460 0.86 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL742873 0.86 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL742872 0.86 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1USP2

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