SCHEMBL8744442

SCHEMBL8744442

CCCCCCCCC(CCCCCC)COC(=O)c1cnc2ncnn2c1C

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 1/20 0.48
PRSS2 P07478 1/20 0.48
PRSS3 P35030 1/20 0.48
ALDH1A1 P00352 5/20 0.42
CA2 P00918 1/20 0.42
CYP3A4 P08684 1/20 0.42
LMNA P02545 2/20 0.39
TSHR P16473 1/20 0.38
MAPK1 P28482 1/20 0.38
NPC1 O15118 6/20 0.38
RAB9A P51151 6/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
MAPT P10636 2/20 0.38
NFKB1 P19838 2/20 0.38
NFKB2 Q00653 2/20 0.38
RELA Q04206 2/20 0.38
KDM4E B2RXH2 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
POLB P06746 1/20 0.37
HSD17B10 Q99714 1/20 0.36

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
SCHEMBL25633681 0.73 PRSS1 (0.68) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL25633666 0.73 PRSS1 (0.68) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL25633652 0.73 PRSS1 (0.68) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL28256770 0.70 PRSS1 (0.89) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL30863762 0.69 PRSS1 (0.86) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL3221063 0.69 PRSS1 (0.86) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL31285744 0.69 PRSS1 (0.62) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL21296373 0.69 PRSS1 (0.75) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL1417231 0.68 PRSS1 (0.62) PRSS1PRSS2PRSS3ALDH1A1CA2
SCHEMBL30849898 0.68 PRSS1 (0.84) PRSS1PRSS2PRSS3ALDH1A1CA2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4739054-A FOR METALS IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1988-04-19 US claimed
EP-0753078-A1 SOLVENT EXTRACTION PROCESS ZENECA LIMITED (GB) 1997-01-15 EP disclosed
WO-1995027085-A1 SOLVENT EXTRACTION PROCESS ZENECA LIMITED (GB) 1995-10-12 WO disclosed