SCHEMBL6970503

SCHEMBL6970503

N=C(N)NC(CCCNC(=O)[C@@H]1CCCN1)C(=O)c1nc2c(s1)CCCC2

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PRCP P42785 3/20 0.39
SCN4A P35499 1/20 0.38
F2 P00734 1/20 0.37
PRSS1 P07477 1/20 0.37
DPP7 Q9UHL4 1/20 0.32
HTR2C P28335 1/20 0.32
HTR2B P41595 1/20 0.32
HDAC3 O15379 5/20 0.32
HDAC1 Q13547 5/20 0.32
HDAC6 Q9UBN7 5/20 0.32
HDAC4 P56524 1/20 0.31
CCNK O75909 1/20 0.31
CDK12 Q9NYV4 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ACHE P22303 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
SCHEMBL6972556 0.81
SCHEMBL6981100 0.80 PRCP (0.40) PRCPDPP7HTR2CHTR2BCCNK
SCHEMBL6976837 0.80 F2 (0.37) F2
SCHEMBL6976777 0.79 MAOB (0.43)
SCHEMBL6976622 0.78 SMYD3 (0.41) F2HTR2CHTR2B
SCHEMBL6976476 0.78 F2 (0.36) PRCPF2
SCHEMBL6976548 0.77 MAOA (0.46) KDM4E
SCHEMBL6975948 0.77 F2 (0.39) PRCPF2
SCHEMBL6979220 0.76 NPC1 (0.41) F2
SCHEMBL6978879 0.76 CTSK (0.50) PRCPDPP7HDAC6CCNKCDK12

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
EP-0833839-B1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMA CORP (US) 2003-01-08 EP claimed
EP-0833839-B1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMA CORP (US) 2003-01-08 EP disclosed