SCHEMBL9491683

SCHEMBL9491683

CNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)COC(C)=O

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 3/20 0.35
SLC6A2 P23975 1/20 0.34
SLC6A4 P31645 1/20 0.34
ITGA4 P13612 2/20 0.34
ITGB7 P26010 2/20 0.34
GAA P10253 5/20 0.33
ALDH1A1 P00352 2/20 0.33
KDM4E B2RXH2 2/20 0.33
GLA P06280 1/20 0.33
HPGD P15428 1/20 0.33
CASP1 P29466 1/20 0.33
HSD17B10 Q99714 1/20 0.33
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CNR2 P34972 1/20 0.32
CYP19A1 P11511 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
HTT P42858 1/20 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
SCHEMBL10431870 1.00 P2RX7 (0.35) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9490262 0.91 ITGA4 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9490548 0.89 P2RX7 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9490641 0.89 P2RX7 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9520786 0.89 P2RX7 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9491888 0.89 ITGA4 (0.37) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9490489 0.87 KDM4E (0.43) P2RX7ITGA4ITGB7GAAALDH1A1
SCHEMBL9520740 0.87 ITGA4 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9491001 0.87 GAA (0.37) P2RX7SLC6A2SLC6A4ITGA4ITGB7
SCHEMBL9491816 0.87 ITGA4 (0.36) P2RX7SLC6A2SLC6A4ITGA4ITGB7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5246950-A Smooth muscle disorders RHONE-POULENC SANTE (FR) 1993-09-21 US disclosed
EP-0390693-B1 THIOFORMAMIDE DERIVATIVES RHONE-POULENC SANTE (FR) 1993-08-25 EP disclosed
EP-0390693-A1 Thioformamide derivatives RHONE-POULENC SANTE (FR) 1990-10-03 EP disclosed