SCHEMBL6976622

SCHEMBL6976622

N=C(N)NC(CCCNC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccc(F)cc2s1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SMYD3 Q9H7B4 2/20 0.41
PLK1 P53350 1/20 0.39
F2 P00734 1/20 0.36
F10 P00742 1/20 0.36
HPN P05981 1/20 0.36
HGFAC Q04756 1/20 0.36
ST14 Q9Y5Y6 1/20 0.36
FPR3 P25089 1/20 0.36
FPR2 P25090 1/20 0.36
NPC1 O15118 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HTR2C P28335 1/20 0.36
HTR2B P41595 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
SCHEMBL6976777 0.91 MAOB (0.43)
SCHEMBL6976837 0.90 F2 (0.37) F2F10HPNHGFACST14
SCHEMBL6976476 0.90 F2 (0.36) F2F10HPNHGFACST14
SCHEMBL6976548 0.89 MAOA (0.46) NPC1CYP1A2CYP2C9RAB9ASMN1; SMN2
SCHEMBL6972556 0.89
SCHEMBL6975948 0.88 F2 (0.39) F2F10HPNHGFACST14
SCHEMBL6979220 0.88 NPC1 (0.41) F2F10HPNHGFACST14
SCHEMBL7081704 0.82 F2 (0.45) F2F10HPNHGFACST14
SCHEMBL6979285 0.80 F2 (0.46) F2F10HPNHGFACST14
SCHEMBL6970503 0.78 PRCP (0.39) F2HTR2CHTR2B

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