SCHEMBL8377703

SCHEMBL8377703

COc1ccc(C[C@H](NC(=O)c2ccc(C#N)cn2)C(=O)N2CCC(OCC(=O)O)CC2)cc1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PRKAA2 P54646 9/20 0.51
PRKAB2 O43741 7/20 0.51
PRKAG1 P54619 7/20 0.51
PRKAA1 Q13131 7/20 0.51
PRKAG3 Q9UGI9 7/20 0.51
PRKAG2 Q9UGJ0 7/20 0.51
PRKAB1 Q9Y478 7/20 0.51
ITGB3 P05106 2/20 0.51
ITGA2B P08514 2/20 0.51
CYP3A4 P08684 3/20 0.47
KCNH2 Q12809 1/20 0.47
CYP51A1 Q16850 1/20 0.45

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
SCHEMBL8377704 1.00 PRKAA2 (0.51) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL8882143 0.92 ITGB3 (0.49) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL7284061 0.88 ITGB3 (0.55) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL8378204 0.88 ITGB3 (0.55) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL7274759 0.86 ITGB3 (0.68) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL7293550 0.86 ITGB3 (0.68) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL8382121 0.84 ITGB3 (0.58) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL8692892 0.80 PRKAA2 (0.42) PRKAA2PRKAB2PRKAG1PRKAA1PRKAG3
SCHEMBL7283671 0.79 ITGB3 (0.67) ITGB3ITGA2BCYP51A1
SCHEMBL8377721 0.79 ITGB3 (0.67) ITGB3ITGA2BCYP51A1

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
US-5973188-A Acetic acid derivatives HOFFMANN-LA ROCHE INC. (US) 1999-10-26 US disclosed
US-5658928-A ANTICOAGULANTS, ANTIINFLAMMATORY AGENTS, ANTITUMOR AGENTS,WOUND HEALING AGENTS, OSTEOPOROSIS HOFFMANN-LA ROCHE INC. (US) 1997-08-19 US disclosed
US-5545658-A FOR TREATMENT OR PROPHYLAXIS OF ILLNESSES WHICH ARE CAUSED BY THE BINDING OF ADHESIVE PROTEINS TO BLOOD PLATELETS AND BY BLOOD PLATELET AGGREGATION AND CELL-CELL ADHESION HOFFMAN-LA ROCHE INC. (US) 1996-08-13 US disclosed
US-5378712-A Antithrombosis Hoffmann-La Roche Inc (US) 1995-01-03 US disclosed