SCHEMBL7736684

SCHEMBL7736684

COc1ccc(CN2CCc3c(sc(NC4CCCCO4)c3C(=O)O)C2CNC(=O)c2nn(-c3ccccc3)nc2C)cc1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 4/20 0.38
ALDH1A1 P00352 4/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
GLA P06280 1/20 0.35
HTT P42858 1/20 0.35
KMT2A Q03164 1/20 0.33
HPGD P15428 1/20 0.33
PTGER4 P35408 1/20 0.33
BCHE P06276 1/20 0.32
ACHE P22303 1/20 0.32
GSK3B P49841 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL5837558 0.86 PTPN1 (0.42) HDAC1ALDH1A1KDM4ELMNAKMT2A
SCHEMBL7539805 0.85 NPC1 (0.42) ALDH1A1LMNAHTTKMT2AHPGD
SCHEMBL7701621 0.85 HDAC1 (0.36) HDAC1ALDH1A1KDM4ELMNAGLA
SCHEMBL7539969 0.84 DRD4 (0.44) ALDH1A1KDM4EKMT2AHPGDBCHE
SCHEMBL7535029 0.84 GAA (0.42) ALDH1A1KDM4ELMNAKMT2AHPGD
SCHEMBL7558300 0.82 KMT2A (0.42) ALDH1A1KDM4EKMT2AHPGD
SCHEMBL7556319 0.82 HTR4 (0.40) ALDH1A1KDM4ELMNAKMT2ABCHE
SCHEMBL7562697 0.80 ALDH1A1 (0.36) ALDH1A1
SCHEMBL5846085 0.80 BCHE (0.41) HDAC1ALDH1A1KDM4ELMNAKMT2A
SCHEMBL5846091 0.80 BCHE (0.41) HDAC1ALDH1A1KDM4ELMNAKMT2A

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-6410556-B1 ANTIDIABETIC AGENTS NOVO NORDISK A/S (DK) 2002-06-25 US disclosed