SCHEMBL1661113

SCHEMBL1661113

CC(C)CC(C(=O)O)N(CCc1cncn1Cc1ccc(C(F)(F)F)cc1)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 12/20 0.41
CYP11B2 P19099 12/20 0.41
ACE2 Q9BYF1 4/20 0.41
ACE P12821 3/20 0.41
CYP3A4 P08684 1/20 0.36
NR3C1 P04150 1/20 0.36
FNTA P49354 1/20 0.36
FNTB P49356 1/20 0.36
PGGT1B P53609 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL7382597 0.89 CYP11B1 (0.53) CYP11B1CYP11B2ACE2ACE
SCHEMBL7230044 0.89 ACE2 (0.41) CYP11B1CYP11B2ACE2ACEFNTA
SCHEMBL3715181 0.88 ACE2 (0.43) CYP11B1CYP11B2ACE2ACEFNTA
SCHEMBL1656651 0.88 CYP11B1 (0.52) CYP11B1CYP11B2ACE2ACEFNTA
SCHEMBL1656648 0.88 CYP11B1 (0.43) CYP11B1CYP11B2ACE2ACECYP3A4
SCHEMBL7391521 0.87 ACE2 (0.45) CYP11B1CYP11B2ACE2ACENR3C1
SCHEMBL7429445 0.87 ACE2 (0.43) CYP11B1CYP11B2ACE2ACEFNTA
SCHEMBL3712452 0.86 ACE2 (0.41) CYP11B1CYP11B2ACE2ACEFNTA
SCHEMBL1655465 0.85 ACE2 (0.45) CYP11B1CYP11B2ACE2ACE
SCHEMBL1658172 0.85 CYP11B1 (0.55) CYP11B1CYP11B2FNTAFNTBPGGT1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2011513491-A 2011-04-28 JP claimed
EP-2262491-A1 THERAPY FOR DISORDERS OF THE PROXIMAL DIGESTIVE TRACT Ore Pharmaceuticals Inc. (US) 2010-12-22 EP claimed
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO claimed
WO-2009114516-A1 THERAPY FOR DISORDERS OF THE PROXIMAL DIGESTIVE TRACT ORE PHARMACEUTICALS INC. (US) 2009-09-17 WO claimed
JP-2002543120-A 2002-12-17 JP claimed
WO-2000066104-A9 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2002-08-29 WO claimed
WO-2002039997-A2 ACE-2 MODULATING COMPOUNDS AND USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2002-05-23 WO claimed
EP-1183019-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2002-03-06 EP claimed
WO-2000066104-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2000-11-09 WO claimed
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO disclosed
WO-2000066104-A9 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2002-08-29 WO disclosed
EP-1183019-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2002-03-06 EP disclosed
WO-2000066104-A2 ACE-2 INHIBITING COMPOUNDS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2000-11-09 WO disclosed