SCHEMBL4113645

SCHEMBL4113645

C[S+]([O-])c1cc(Cl)ccc1CN

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.39
IDO1 P14902 5/20 0.35
PNMT P11086 3/20 0.34
CYP3A4 P08684 5/20 0.33
CYP1A2 P05177 2/20 0.33
CYP2C9 P11712 1/20 0.33
MAPK1 P28482 1/20 0.33
CYP2C19 P33261 1/20 0.33
LOXL2 Q9Y4K0 2/20 0.33
HTT P42858 3/20 0.32
SMN1; SMN2 Q16637 3/20 0.32
CYP2D6 P10635 1/20 0.31
TAAR1 Q96RJ0 1/20 0.31
ALOX15 P16050 2/20 0.31
MEN1 O00255 1/20 0.31
SLC22A1 O15245 1/20 0.31
USP2 O75604 1/20 0.31
LMNA P02545 1/20 0.31
HSP90AA1 P07900 1/20 0.31
MAPT P10636 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
Hydrochloric Acid SCHEMBL1017633 0.85 CYP2A6 (0.39) CYP2A6IDO1PNMTCYP3A4CYP1A2
SCHEMBL4181221 0.82 CYP1A2 (0.50) CYP3A4CYP1A2CYP2C9CYP2C19CYP2D6
SCHEMBL5564632 0.74 PNMT (0.43) CYP2A6PNMTLOXL2TAAR1
SCHEMBL13040417 0.74 TP53 (0.44) CYP3A4MAPK1HTTALOX15MEN1
SCHEMBL27431129 0.72 CYP3A4 (0.45) CYP2A6IDO1CYP3A4SMN1; SMN2MEN1
SCHEMBL23665728 0.72 SLC6A4 (0.42) IDO1CYP3A4HTTSMN1; SMN2ALOX15
SCHEMBL18052369 0.71 CYP2A6 (0.37) CYP2A6IDO1PNMTCYP3A4CYP1A2
SCHEMBL9935155 0.71 CYP3A4 (0.48) IDO1CYP3A4CYP1A2CYP2C9MAPK1
SCHEMBL28596095 0.71 S100A4 (0.31) CYP3A4MAPK1HTTLMNAHPGD
SCHEMBL701343 0.71 CYP2A6 (0.48) CYP2A6IDO1PNMTCYP3A4CYP1A2

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-20090111791-A1 Soluble Epoxide Hydrolase Inhibitors and Methods of Using Same BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-04-30 US disclosed
EP-1996545-A1 SOLUBLE EPOXIDE HYDROLASE INHIBITORS AND METHODS OF USING SAME Boehringer Ingelheim International GmbH (DE) 2008-12-03 EP disclosed
WO-2007106705-A1 SOLUBLE EPOXIDE HYDROLASE INHIBITORS AND METHODS OF USING SAME BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-09-20 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090111791-A1 Soluble Epoxide Hydrolase Inhibitors and Methods of Using Same EPHX1, EPHX2, NCEH1 CYP2A6 376/4885IDO1 2671/4885PNMT 1099/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.