SCHEMBL5563808

SCHEMBL5563808

CCC(CCc1nc(SC)nc(-c2cccc([N+](=O)[O-])c2)c1C#N)(C(=O)O)C(=O)OC(C)(C)C

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 3/20 0.35
LMNA P02545 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
MYC P01106 1/20 0.34
WDR5 P61964 1/20 0.34
CFTR P13569 2/20 0.34
GRK6 P43250 1/20 0.34
TP53 P04637 1/20 0.34
THRB P10828 1/20 0.34
LHCGR P22888 1/20 0.33
MAPT P10636 4/20 0.33
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
SLC6A3 Q01959 1/20 0.33
ALDH1A1 P00352 3/20 0.32
KDM4E B2RXH2 1/20 0.32
GAA P10253 1/20 0.32
PKM P14618 1/20 0.32
KMT2A Q03164 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
SCHEMBL5563801 1.00 BACE1 (0.35) BACE1LMNARXFP1MYCWDR5
SCHEMBL5563796 0.96 BACE1 (0.36) BACE1MYCWDR5CFTRGRK6
SCHEMBL27524700 0.81 MAPT (0.37) BACE1LMNAMYCWDR5TP53
SCHEMBL4419260 0.80 BACE1 (0.41) BACE1LMNARXFP1MYCWDR5
SCHEMBL4419266 0.80 BACE1 (0.41) BACE1LMNARXFP1MYCWDR5
SCHEMBL4419269 0.78 GRK6 (0.41) BACE1LMNARXFP1MYCWDR5
SCHEMBL27524703 0.77 BACE1 (0.36) BACE1LMNARXFP1MYCWDR5
SCHEMBL4427518 0.73 MYC (0.46) BACE1LMNARXFP1MYCWDR5
SCHEMBL27562261 0.73 RXFP1 (0.41) BACE1LMNARXFP1MYCWDR5
SCHEMBL4422399 0.72 CYP1A2 (0.56) LMNARXFP1MYCWDR5CFTR

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
US-7229990-B2 Bicyclic heteroaromatic compounds N.V. ORGANON (NL) 2007-06-12 US disclosed