SCHEMBL7209073

SCHEMBL7209073

O=C(O)CN(CC[N+](CCNCc1ccc(N=C=S)cc1)(CC(=O)O)CC(=O)O)CC(=O)O

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 1/20 0.36
P2RY6 Q15077 2/20 0.34
CA1 P00915 12/20 0.33
CA2 P00918 12/20 0.33
CA12 O43570 3/20 0.33
CA9 Q16790 3/20 0.33
CA4 P22748 3/20 0.33
OPRD1 P41143 1/20 0.32
CHRM1 P11229 1/20 0.30
KDM4E B2RXH2 1/20 0.30
ALDH1A1 P00352 1/20 0.30

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
SCHEMBL1149469 0.84 P2RY6 (0.42) HSD17B10P2RY6CA1CA2CA12
SCHEMBL1230833 0.82 HSD17B10 (0.39) HSD17B10P2RY6CA1CA2CA12
SCHEMBL6574053 0.75 OPRD1 (0.33) HSD17B10P2RY6OPRD1
SCHEMBL7516431 0.74 CA1 (0.59) HSD17B10P2RY6CA1CA2CA12
SCHEMBL9278053 0.72 P2RY6 (0.52) HSD17B10P2RY6CA1CA2OPRD1
SCHEMBL7205496 0.71 P2RY6 (0.53) HSD17B10P2RY6CA1CA2CA12
SCHEMBL7202500 0.71 HSD17B10 (0.46) HSD17B10P2RY6CA1CA2CA12
SCHEMBL9408605 0.71 RHOC (0.39) KDM4E
SCHEMBL16868557 0.71 TDP1 (0.41) HSD17B10KDM4E
Edetic Acid SCHEMBL5162768 0.69 MIF (0.57) HSD17B10P2RY6CA1CA2CA12

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
EP-1057022-B1 ASSAY FOR SPECIFIC STRAINS OF MULTIPLE DISEASE RELATED CONFORMATIONS OF A PROTEIN UNIV CALIFORNIA (US) 2003-07-09 EP disclosed
EP-1238285-A1 STEROID COMPOUNDS FOR STEROID RECEPTOR BINDING ASSAYS Akzo Nobel N.V. (NL) 2002-09-11 EP disclosed
WO-2001040805-A1 STEROID COMPOUNDS FOR STEROID RECEPTOR BINDING ASSAYS AKZO NOBEL N.V. (NL) 2001-06-07 WO disclosed