SCHEMBL1661114

SCHEMBL1661114

CC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccc(C(F)(F)F)cc1)C(=O)O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACE2 Q9BYF1 4/20 0.44
ACE P12821 4/20 0.44
PSEN1 P49768 1/20 0.40
PSEN2 P49810 1/20 0.40
APH1B Q8WW43 1/20 0.40
NCSTN Q92542 1/20 0.40
APH1A Q96BI3 1/20 0.40
PSENEN Q9NZ42 1/20 0.40
CYP11B1 P15538 3/20 0.39
CYP11B2 P19099 3/20 0.39
CYP3A4 P08684 1/20 0.39
ALDH1A1 P00352 2/20 0.38
PSMB5 P28074 1/20 0.38
TP53 P04637 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
P2RY14 Q15391 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MMP13 P45452 1/20 0.35
NR3C1 P04150 1/20 0.35
GRN P28799 1/20 0.35

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
SCHEMBL7382601 0.89 CYP11B1 (0.47) ACE2ACECYP11B1CYP11B2ALDH1A1
SCHEMBL7381318 0.89 TP53 (0.46) ACE2ACECYP3A4ALDH1A1TP53
SCHEMBL3680172 0.88 ACE2 (0.52) ACE2ACECYP11B1CYP11B2CYP3A4
SCHEMBL3715183 0.88 ACE2 (0.47) ACE2ACECYP11B1CYP11B2ALDH1A1
SCHEMBL7381722 0.88 ACE2 (0.42) ACE2ACECYP11B1CYP11B2CYP3A4
SCHEMBL7429450 0.87 ACE2 (0.46) ACE2ACECYP11B1CYP11B2ALDH1A1
SCHEMBL7391523 0.87 ACE2 (0.48) ACE2ACECYP11B1CYP11B2ALDH1A1
SCHEMBL1658173 0.84 CYP11B1 (0.50) ACE2ACECYP11B1CYP11B2
SCHEMBL1655466 0.84 ACE2 (0.48) ACE2ACECYP11B1CYP11B2ALDH1A1
SCHEMBL3712455 0.84 MAPT (0.47) ACE2ACECYP11B1CYP11B2CYP3A4

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