SCHEMBL417325

SCHEMBL417325

COc1ccc(F)cc1CN(C)C(=O)CCC[S+]([O-])c1ccc(O)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BCHE P06276 7/20 0.40
ACHE P22303 7/20 0.40
CHRM2 P08172 2/20 0.40
CHRM1 P11229 1/20 0.40
RIPK1 Q13546 1/20 0.37
GAA P10253 3/20 0.36
TDP1 Q9NUW8 2/20 0.36
POLB P06746 1/20 0.36
MEN1 O00255 4/20 0.36
KMT2A Q03164 4/20 0.36
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 2/20 0.36
LMNA P02545 1/20 0.36
USP2 O75604 1/20 0.34
MAPT P10636 1/20 0.34
THRB P10828 1/20 0.34
ALOX15 P16050 1/20 0.34
CASP1 P29466 1/20 0.34
HTT P42858 1/20 0.34
RECQL P46063 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
SCHEMBL417734 0.92 BCHE (0.40) BCHEACHECHRM2CHRM1GAA
SCHEMBL419699 0.84 BCHE (0.37) BCHEACHECHRM2CHRM1RIPK1
SCHEMBL417286 0.80 SMN1; SMN2 (0.40) BCHEACHECHRM2CHRM1POLB
SCHEMBL415294 0.79 MEN1 (0.42) BCHEACHECHRM2CHRM1RIPK1
SCHEMBL415585 0.76 BCHE (0.47) BCHEACHECHRM2CHRM1TDP1
SCHEMBL413504 0.73 PLA2G7 (0.42) BCHEACHECHRM2CHRM1GAA
SCHEMBL415495 0.73 NPC1 (0.45) BCHEACHECHRM2CHRM1RIPK1
SCHEMBL415868 0.70 NPC1 (0.50) BCHEACHECHRM2CHRM1MEN1
SCHEMBL414383 0.70 LMNA (0.47) BCHEACHECHRM2CHRM1GAA
SCHEMBL417531 0.69 POLB (0.43) BCHEACHECHRM2CHRM1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US claimed
US-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US disclosed
EP-2376431-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2011-10-19 EP disclosed
WO-2010066847-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS CELLVIR (FR) 2010-06-17 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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS HAVCR2, MAVS, EIF2AK2 BCHE 3039/4885ACHE 4296/4885CHRM2 4772/4885

“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.