SCHEMBL27490242

SCHEMBL27490242

C=C(C(=O)NC1CCCC1)c1ccc(S)c(C(F)(F)F)c1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 2/20 0.45
TAS1R1 Q7RTX1 2/20 0.45
TAS1R2 Q8TE23 2/20 0.45
NPC1 O15118 6/20 0.43
RAB9A P51151 6/20 0.43
HDAC4 P56524 3/20 0.40
EPHX2 P34913 2/20 0.40
HPGD P15428 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
GAA P10253 1/20 0.39
LMNA P02545 1/20 0.39
HDAC6 Q9UBN7 1/20 0.38
TP53 P04637 1/20 0.38
NFKB1 P19838 1/20 0.38
NFKB2 Q00653 1/20 0.38
RELA Q04206 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37

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
SCHEMBL27492374 0.97 TAS1R3 (0.45) TAS1R3TAS1R1TAS1R2NPC1RAB9A
SCHEMBL27474406 0.95 TAS1R3 (0.50) TAS1R3TAS1R1TAS1R2NPC1RAB9A
SCHEMBL6195780 0.75 ITGB2 (0.49)
SCHEMBL6194900 0.73 ITGB2 (0.49)
SCHEMBL5829906 0.72 TAS1R3 (0.41) TAS1R3TAS1R1TAS1R2NPC1RAB9A
SCHEMBL29209363 0.71 EPHX1 (0.60) NPC1RAB9AEPHX2HPGDSMN1; SMN2
SCHEMBL4909831 0.70 RAB9A (0.56) NPC1RAB9AEPHX2HPGDSMN1; SMN2
SCHEMBL13122964 0.69 TAS1R3 (0.57) TAS1R3TAS1R1TAS1R2NPC1RAB9A
SCHEMBL11828554 0.69 RXRA (0.47) SMN1; SMN2GAATP53L3MBTL1
SCHEMBL7652620 0.68 NPC1 (0.68) NPC1RAB9AHDAC4HPGDSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1192018-C Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-03-09 CN claimed
CN-1353691-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-06-12 CN claimed
CN-1350520-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-05-22 CN claimed
CN-1955164-A Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LAB (US) 2007-05-02 CN disclosed
CN-1680338-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-10-12 CN disclosed
CN-1192018-C Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-03-09 CN disclosed
CN-1353691-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-06-12 CN disclosed
CN-1350520-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-05-22 CN disclosed