SCHEMBL21887746

SCHEMBL21887746

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

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1H2 P55055 4/20 0.45
APLNR P35414 5/20 0.38
CACNA1G O43497 2/20 0.35
CACNA1H O95180 2/20 0.35
MALT1 Q9UDY8 1/20 0.35
JAK2 O60674 1/20 0.35
JAK1 P23458 1/20 0.35
JAK3 P52333 1/20 0.35
SMPD1 P17405 2/20 0.35
SLC16A3 O15427 1/20 0.35
SLC16A1 P53985 1/20 0.35
TRPV1 Q8NER1 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
HDAC8 Q9BY41 1/20 0.34

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
SCHEMBL16553538 0.83 NR1H2 (0.67) NR1H2APLNR
SCHEMBL21887706 0.77 NR1H2 (0.61) NR1H2SLC16A3SLC16A1TRPV1
SCHEMBL21887741 0.77 NR1H2 (0.47) NR1H2APLNRCACNA1GCACNA1HMALT1
SCHEMBL16553546 0.76 NR1H2 (0.67) NR1H2MALT1SMPD1HDAC3HDAC4
SCHEMBL21887745 0.76 NR1H2 (0.47) NR1H2SLC16A3SLC16A1TRPV1
SCHEMBL17943746 0.68 NR1H2 (0.58) NR1H2SLC16A3SLC16A1TRPV1
SCHEMBL20430776 0.68 CHRNB2 (0.34) CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL21887703 0.67 NR1H2 (0.40) NR1H2
SCHEMBL20374835 0.66 SYK (0.41) NR1H2HDAC3HDAC4HDAC1HDAC7
SCHEMBL16566071 0.65 NR1H2 (0.82) NR1H2SLC16A3SLC16A1

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