SCHEMBL7384406

SCHEMBL7384406

CC(C)CC(C(=O)O)N(CCc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O.Cc1ccc(Cn2cncc2CCN(C(=O)O)C(CC(C)C)C(=O)O)cc1

nearest known ligand 0.54

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ACE2 Q9BYF1 4/20 0.54
ACE P12821 3/20 0.54
CYP11B1 P15538 13/20 0.42
CYP11B2 P19099 13/20 0.42
P2RX3 P56373 1/20 0.34
NR3C1 P04150 1/20 0.33
FNTA P49354 1/20 0.33
FNTB P49356 1/20 0.33

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
SCHEMBL1655482 0.94 ACE2 (0.59) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL1655470 0.94 ACE2 (0.59) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL3715181 0.94 ACE2 (0.43) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL7427916 0.91 ACE2 (0.70) ACE2ACECYP11B1CYP11B2P2RX3
SCHEMBL1656651 0.90 CYP11B1 (0.52) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL7382789 0.88 ACE2 (0.46) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL3681437 0.87 ACE2 (0.48) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL7391521 0.87 ACE2 (0.45) ACE2ACECYP11B1CYP11B2NR3C1
SCHEMBL7531327 0.86 ACE2 (0.52) ACE2ACECYP11B1CYP11B2FNTA
SCHEMBL1655465 0.86 ACE2 (0.45) ACE2ACECYP11B1CYP11B2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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