SCHEMBL762544

SCHEMBL762544

COc1cccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1N

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.55
MAPT P10636 1/20 0.55
TSHR P16473 1/20 0.55
SMN1; SMN2 Q16637 4/20 0.53
ALDH1A1 P00352 2/20 0.47
KDM4E B2RXH2 1/20 0.47
KMT2A Q03164 2/20 0.47
MEN1 O00255 1/20 0.47
ABL1 P00519 1/20 0.46
RIN1 Q13671 1/20 0.46
ACHE P22303 1/20 0.46
BACE1 P56817 1/20 0.46
USP2 O75604 1/20 0.45
RAB9A P51151 1/20 0.45
USP30 Q70CQ3 1/20 0.45
APLNR P35414 1/20 0.44
PTPN2 P17706 1/20 0.44
PTPN1 P18031 1/20 0.44
PTPN6 P29350 1/20 0.44
MGLL Q99685 1/20 0.44

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
SCHEMBL742791 1.00 GAA (0.55) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL27042699 0.90 SMN1; SMN2 (0.50) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL742852 0.88 STS (0.48) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL742851 0.88 STS (0.48) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL17533942 0.85 HDAC1 (0.62) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL762580 0.85 HDAC1 (0.62) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL19378084 0.85 HDAC1 (0.62) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL28685994 0.83 ACHE (0.65) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL28685992 0.83 ACHE (0.65) GAAMAPTTSHRSMN1; SMN2ALDH1A1
SCHEMBL4101109 0.81 KMT2A (0.57) GAAMAPTSMN1; SMN2ALDH1A1KMT2A

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