SCHEMBL9002687

SCHEMBL9002687

CN(C(=O)C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)N(CCNC(=O)OCc1ccccc1)C1CC1)[C@H]1CCCN(C(=N)N)C1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
REN P00797 5/20 0.40
MEN1 O00255 1/20 0.37
ALDH1A1 P00352 1/20 0.37
KMT2A Q03164 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
F2 P00734 4/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
HPN P05981 2/20 0.36
ST14 Q9Y5Y6 2/20 0.36
ADAM10 O14672 1/20 0.36
MMP2 P08253 1/20 0.36
MMP9 P14780 1/20 0.36
MMP14 P50281 1/20 0.36
ADAM17 P78536 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
F10 P00742 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
DPP4 P27487 1/20 0.34

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
SCHEMBL9002709 0.87 F2 (0.51) RENF2
SCHEMBL8947658 0.85 F2 (0.52) F2HPNST14F10
SCHEMBL7391233 0.83 F2 (0.34) RENF2
SCHEMBL7388341 0.80 CTSK (0.41) L3MBTL1F10ITGB3ITGA2B
SCHEMBL9002700 0.80 F2 (0.41) RENF2
SCHEMBL7397245 0.78 CASP1 (0.41) F10DPP4DPP8
Hydrochloric Acid SCHEMBL9002984 0.77 CASP1 (0.41) F10DPP4DPP8
SCHEMBL7303979 0.73 F2 (0.40) ALDH1A1F2CYP2C9CYP2C19L3MBTL1
SCHEMBL7392968 0.73 ITGB3 (0.39) L3MBTL1ITGB3ITGA2B
SCHEMBL7393462 0.73 L3MBTL1 (0.38) L3MBTL1DPP4DPP8ITGB3ITGA2B

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-5559232-A ANTICOAGULANTS HOFFMANN-LA ROCHE INC. (US) 1996-09-24 US disclosed