SCHEMBL3712784

SCHEMBL3712784

CC(C)CC(NCC(C(=O)O)c1cncn1COCc1ccccc1)C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ACE2 Q9BYF1 4/20 0.39
ACE P12821 3/20 0.39
CTSK P43235 4/20 0.38
CYP11B1 P15538 1/20 0.38
CYP11B2 P19099 1/20 0.38
MME P08473 2/20 0.37
GRN P28799 1/20 0.37
SORT1 Q99523 1/20 0.37
CTSL P07711 2/20 0.37
CTSS P25774 2/20 0.37

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
SCHEMBL3711706 0.85 ACE2 (0.41) ACE2ACECYP11B1CYP11B2MME
SCHEMBL7381303 0.81 ACE2 (0.44) ACE2ACECYP11B1CYP11B2MME
SCHEMBL3715236 0.81 ACE2 (0.39) ACE2ACECYP11B1CYP11B2GRN
SCHEMBL3704209 0.79 ACE2 (0.44) ACE2ACECTSKCYP11B1CYP11B2
SCHEMBL1658524 0.79 ACE2 (0.60) ACE2ACECTSKCYP11B1CYP11B2
SCHEMBL8249276 0.79 ACE2 (0.60) ACE2ACECTSKCYP11B1CYP11B2
SCHEMBL7375023 0.79 ACE2 (0.39) ACE2ACECYP11B1CYP11B2MME
SCHEMBL3709303 0.78 ACE2 (0.52) ACE2ACECYP11B1CYP11B2
SCHEMBL3710373 0.78 ACE2 (0.43) ACE2ACECYP11B1CYP11B2MME
SCHEMBL3714339 0.78 ACE2 (0.43) ACE2ACECYP11B1CYP11B2CTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO claimed
WO-2009049022-A1 METHOD FOR TREATMENT OF PANCREATITIS ORE PHARMACEUTICALS INC. (US) 2009-04-16 WO claimed
EP-3717077-A1 METHODS FOR MODULATING PIGMENTATION BY ANGIOTENSIN-CONVERTING ENZYME 2 MODULATION Max-Delbrück-Centrum für Molekulare Medizin in der Helmholtz-Gemeinschaft (DE) 2020-10-07 EP disclosed