SCHEMBL7849022

SCHEMBL7849022

COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCN(C3CCN(c4ccccc4NS(C)(=O)=O)CC3)C2)C(=O)N1

nearest known ligand 0.61

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 20/20 0.61
ADRA1D P25100 19/20 0.61
ADRA1B P35368 19/20 0.61

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
SCHEMBL7852232 0.91 ADRA1A (0.63) ADRA1AADRA1DADRA1B
SCHEMBL8007922 0.87 ADRA1D (0.62) ADRA1AADRA1DADRA1B
SCHEMBL8011585 0.84 ADRA1D (0.77) ADRA1AADRA1DADRA1B
SCHEMBL7996039 0.84 ADRA1D (0.81) ADRA1AADRA1DADRA1B
SCHEMBL8008470 0.84 ADRA1D (0.81) ADRA1AADRA1DADRA1B
SCHEMBL8142311 0.83 ADRA1A (0.71) ADRA1AADRA1DADRA1B
SCHEMBL8142307 0.83 ADRA1A (0.71) ADRA1AADRA1DADRA1B
Hydrochloric Acid SCHEMBL8147992 0.82 ADRA1A (0.70) ADRA1AADRA1DADRA1B
SCHEMBL7080849 0.82 ADRA1A (0.64) ADRA1AADRA1DADRA1B
SCHEMBL7078394 0.82 ADRA1A (0.69) ADRA1AADRA1DADRA1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1019052-A4 ALPHA 1A ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2001-05-16 EP disclosed
US-6143750-A NITROGEN HETEROCYCLIC COMPOUNDS AS ENZYME INHIBITORS, FOR PROSTATE PROBLEMS AND MUSCLE RELAXANTS MERCK & CO., INC. (US) 2000-11-07 US disclosed
EP-1019052-A1 ALPHA 1A ADRENERGIC RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2000-07-19 EP disclosed
WO-1998057640-A1 ALPHA 1A ADRENERGIC RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1998-12-23 WO disclosed