SCHEMBL3704484

SCHEMBL3704484

CC(C)C[C@H](NCC(C(=O)O)c1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O

nearest known ligand 0.64

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACE2 Q9BYF1 4/20 0.64
ACE P12821 3/20 0.64
GRN P28799 6/20 0.43
SORT1 Q99523 6/20 0.43
CYP11B1 P15538 2/20 0.36
CYP11B2 P19099 2/20 0.36
ALDH1A1 P00352 1/20 0.35
LMNA P02545 1/20 0.35
MAPK1 P28482 1/20 0.34
PDCD1 Q15116 1/20 0.33
CD274 Q9NZQ7 1/20 0.33
CCKBR P32239 1/20 0.32
NTSR1 P30989 1/20 0.32
YTHDC1 Q96MU7 1/20 0.32

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
SCHEMBL1655474 1.00 ACE2 (0.64) ACE2ACEGRNSORT1CYP11B1
SCHEMBL3680172 0.91 ACE2 (0.52) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7531333 0.90 ACE2 (0.55) ACE2ACEGRNSORT1CYP11B1
SCHEMBL3709303 0.90 ACE2 (0.52) ACE2ACECYP11B1CYP11B2MAPK1
SCHEMBL7424864 0.89 ACE2 (0.54) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7382791 0.88 ACE2 (0.49) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7391523 0.88 ACE2 (0.48) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7422082 0.88 ACE2 (0.48) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7384416 0.87 ACE2 (0.52) ACE2ACEGRNSORT1CYP11B1
SCHEMBL7421732 0.87 ACE2 (0.54) ACE2ACEGRNSORT1CYP11B1

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
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO claimed
WO-2021202399-A1 METHODS OF TREATING CORONAVIRUS INFECTIONS USING ANGIOTENSIN-CONVERTING ENZYME 2 INHIBITORS KUMUDA, INC. (US) 2021-10-07 WO disclosed
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
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO disclosed
WO-2008031013-A1 METHOD FOR TREATING INFLAMMATORY DISEASES OF THE DIGESTIVE TRACT GENE LOGIC INC. (US) 2008-03-13 WO disclosed