SCHEMBL21887706

SCHEMBL21887706

CC(C)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc([S+](C)[O-])c2)cc1

nearest known ligand 0.61

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NR1H2 P55055 4/20 0.61
CNR2 P34972 2/20 0.36
SLC16A3 O15427 1/20 0.34
SLC16A1 P53985 1/20 0.34
CNR1 P21554 1/20 0.34
TRPV1 Q8NER1 1/20 0.34
SLC5A1 P13866 1/20 0.32
NMT1 P30419 6/20 0.31

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
SCHEMBL21887745 0.84 NR1H2 (0.47) NR1H2CNR2SLC16A3SLC16A1CNR1
SCHEMBL21887703 0.79 NR1H2 (0.40) NR1H2
SCHEMBL21887705 0.78 NR1H2 (0.49) NR1H2
SCHEMBL21887746 0.77 NR1H2 (0.45) NR1H2SLC16A3SLC16A1TRPV1
SCHEMBL16566072 0.76 NR1H2 (1.00) NR1H2
SCHEMBL16553548 0.73 NR1H2 (0.56) NR1H2CNR2SLC16A3SLC16A1CNR1
SCHEMBL21770501 0.68 TAAR1 (0.39)
SCHEMBL20048840 0.68 MAOA (0.41)
SCHEMBL17970779 0.68 NR1H2 (0.67) NR1H2CNR2SLC16A3SLC16A1SLC5A1
Hydrogen Sulfide SCHEMBL28009272 0.67 MAOA (0.40)

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
EP-3626712-A2 LIVER X RECEPTOR (LXR) MODULATORS Ellora Therapeutics, Inc. (US) 2020-03-25 EP disclosed