SCHEMBL9799541

SCHEMBL9799541

[C-]#[N+]C(CC)(Cc1cc(OC)c(OC)c(OC)c1)c1cccs1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 1/20 0.39
▸ CYP3A4 P08684 3/20 0.38
▸ CYP1A2 P05177 2/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ CYP2C9 P11712 2/20 0.38
▸ CYP2C19 P33261 2/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ HTT P42858 1/20 0.37
▸ CYP19A1 P11511 1/20 0.36
▸ ALDH1A1 P00352 5/20 0.35
▸ KDM4E B2RXH2 3/20 0.35
▸ HPGD P15428 3/20 0.35
▸ HSD17B10 Q99714 3/20 0.35
▸ SMN1; SMN2 Q16637 3/20 0.35
▸ GAA P10253 2/20 0.35
▸ BRD4 O60885 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ TP53 P04637 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ CASP7 P55210 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
SCHEMBL9799313 0.86 TUBB4A (0.38) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9833168 0.81 L3MBTL1 (0.35) CYP3A4CYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL9833569 0.81 TUBB4A (0.35) CYP3A4CYP1A2CYP2D6CYP2C9CYP2C19
Hydrochloric Acid SCHEMBL9799390 0.79 CYP3A4 (0.43) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9799796 0.77 ALDH1A1 (0.40) CYP3A4CYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL9799289 0.77 OPRM1 (0.43) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9832363 0.71 OPRM1 (0.43) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL10583553 0.68 L3MBTL1 (0.40) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9799405 0.68 L3MBTL1 (0.38) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9799232 0.68 OPRM1 (0.40) PTGS2CYP3A4CYP1A2CYP2D6CYP2C9

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
EP-0298703-B1 A THIOPHENE DERIVATIVE AND PROCESS FOR PREPARING THE SAME TANABE SEIYAKU CO., LTD. (JP) 1991-03-06 — — EP disclosed
US-4946862-A Thiophene derivative and process for preparing the same TANABE SEIYAKU CO., LTD. (JP) 1990-08-07 — — US disclosed
EP-0298703-A1 A thiophene derivative and process for preparing the same TANABE SEIYAKU CO., LTD. (JP) 1989-01-11 — — EP disclosed
Send feedback