SCHEMBL7417825

SCHEMBL7417825

CC(C)CC(NCC(C(=O)O)c1nc(Cc2cc(Cl)cc(Cl)c2)cs1)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GRN P28799 5/20 0.43
SORT1 Q99523 5/20 0.43
ACE2 Q9BYF1 4/20 0.40
ACE P12821 3/20 0.40
ALDH1A1 P00352 1/20 0.35
LMNA P02545 1/20 0.35
MAPK1 P28482 1/20 0.34
SHMT1 P34896 2/20 0.34
SHMT2 P34897 1/20 0.34
DHFR P00374 1/20 0.33
MAPT P10636 1/20 0.33
HTT P42858 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
SCHEMBL7423334 0.88 DHFR (0.34) GRNSORT1ALDH1A1MAPK1DHFR
SCHEMBL7426448 0.84 GRN (0.44) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7424365 0.83 GRN (0.43) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7425815 0.79 GRN (0.43) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7419023 0.77 GRN (0.47) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7422285 0.77 CTSK (0.47) GRNSORT1ACE2ACEALDH1A1
SCHEMBL8254029 0.77 ACE2 (0.53) GRNSORT1ACE2ACEALDH1A1
SCHEMBL5870231 0.77 ACE2 (0.53) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7421108 0.76 SORT1 (0.42) GRNSORT1ACE2ACEALDH1A1
SCHEMBL7420461 0.76 BCHE (0.37) ALDH1A1MAPK1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2002039997-A2 ACE-2 MODULATING COMPOUNDS AND USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2002-05-23 WO disclosed