SCHEMBL8074451

SCHEMBL8074451

COc1ccc(CCNNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1OC

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CA9 Q16790 1/20 0.44
ALDH1A1 P00352 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
KMT2A Q03164 3/20 0.43
ATM Q13315 1/20 0.43
PLAAT3 P53816 1/20 0.43
PLAAT5 Q96KN8 1/20 0.43
PLAAT2 Q9NWW9 1/20 0.43
PLAAT4 Q9UL19 1/20 0.43
MEN1 O00255 2/20 0.43
LDHA P00338 1/20 0.43

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
SCHEMBL8078211 0.94 PLAAT3 (0.49) ALDH1A1SMN1; SMN2KMT2APLAAT3PLAAT5
SCHEMBL8069663 0.80 C3AR1 (0.47) KMT2A
SCHEMBL8064045 0.77 C3AR1 (0.55)
SCHEMBL2678930 0.75 KMT2A (0.72) CA12CA1CA2CA9ALDH1A1
SCHEMBL19300532 0.74 TRPV1 (0.57) ALDH1A1SMN1; SMN2KMT2AATMMEN1
SCHEMBL7781243 0.74 OPRK1 (0.44) ALDH1A1KMT2AATMMEN1
SCHEMBL7781256 0.74 OPRK1 (0.44) ALDH1A1KMT2AATMMEN1
SCHEMBL30849135 0.72 HSD17B10 (0.43) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL9830294 0.72 HPGD (0.48) ALDH1A1KMT2AMEN1
SCHEMBL9830315 0.72 HPGD (0.48) ALDH1A1KMT2AMEN1

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-1017664-A1 C3A RECEPTOR LIGANDS SMITHKLINE BEECHAM CORPORATION (US) 2000-07-12 EP claimed
WO-1999015490-A1 C3A RECEPTOR LIGANDS SMITHKLINE BEECHAM CORPORATION (US) 1999-04-01 WO claimed