Sugi Predict

Sugi Predict / Compounds / SCHEMBL762453

SCHEMBL762453

SCHEMBL762453

COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CNC[C@H]3NC(=O)OCC3c4ccccc4-c4ccccc43)C2)nc2ccccc21

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HRH1 P35367 9/20 0.39
▸ KCNH2 Q12809 5/20 0.39
▸ CYP2D6 P10635 3/20 0.39
▸ CHRM1 P11229 3/20 0.39
▸ BRD4 O60885 1/20 0.36
▸ REN P00797 3/20 0.36
▸ USP2 O75604 1/20 0.35
▸ POLB P06746 1/20 0.35
▸ PROKR1 Q8TCW9 1/20 0.35

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
Ammonia Solution, Strong SCHEMBL741029 0.99 HRH1 (0.39) HRH1KCNH2CYP2D6CHRM1BRD4
SCHEMBL740703 0.90 ALDH1A1 (0.33) BRD4RENPOLB
SCHEMBL741030 0.88 HRH1 (0.38) HRH1KCNH2CYP2D6CHRM1BRD4
SCHEMBL763016 0.87 MMP7 (0.41) HRH1KCNH2CYP2D6CHRM1
SCHEMBL742177 0.83 KCNH2 (0.44) HRH1KCNH2CYP2D6CHRM1BRD4
SCHEMBL742178 0.83 KCNH2 (0.44) HRH1KCNH2CYP2D6CHRM1BRD4
SCHEMBL742179 0.82 HRH1 (0.44) HRH1KCNH2CYP2D6CHRM1USP2
SCHEMBL764341 0.81 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1REN
SCHEMBL762828 0.81 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1REN
SCHEMBL762793 0.80 KCNH2 (0.40) HRH1KCNH2CYP2D6CHRM1REN

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