SCHEMBL7079636

SCHEMBL7079636

CC1=C(C(=O)O)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccc(C#N)cc4)CC3)C2)C(=O)N1

nearest known ligand 0.47

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 20/20 0.47
ADRA1A P35348 20/20 0.47
ADRA1B P35368 20/20 0.47

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
SCHEMBL7084124 0.93 ADRA1D (0.54) ADRA1DADRA1AADRA1B
SCHEMBL7085953 0.92 ADRA1D (0.48) ADRA1DADRA1AADRA1B
SCHEMBL7084620 0.89 ADRA1D (0.60) ADRA1DADRA1AADRA1B
SCHEMBL7077852 0.84 ADRA1D (0.56) ADRA1DADRA1AADRA1B
SCHEMBL7168450 0.84 ADRA1A (0.60) ADRA1DADRA1AADRA1B
Hydrochloric Acid SCHEMBL7083488 0.83 ADRA1D (0.55) ADRA1DADRA1AADRA1B
SCHEMBL7075799 0.82 ADRA1D (0.68) ADRA1DADRA1AADRA1B
Hydrochloric Acid SCHEMBL7079267 0.81 ADRA1D (0.67) ADRA1DADRA1AADRA1B
SCHEMBL7078221 0.81 ADRA1D (0.46) ADRA1DADRA1AADRA1B
SCHEMBL7964685 0.79 ADRA1D (0.57) ADRA1DADRA1AADRA1B

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0998285-A4 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2003-01-08 EP claimed
EP-0998285-A1 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2000-05-10 EP claimed
WO-1998057641-A1 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1998-12-23 WO claimed
EP-0998285-A4 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2003-01-08 EP disclosed
EP-0998285-A1 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2000-05-10 EP disclosed
WO-1998057641-A1 ALPHA 1a ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1998-12-23 WO disclosed