SCHEMBL419699

SCHEMBL419699

COc1ccc([S+]([O-])CCCC(=O)N(C)Cc2cc(F)ccc2OC(C)C)cc1

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BCHE P06276 5/20 0.37
ACHE P22303 5/20 0.37
POLB P06746 1/20 0.35
TSPO P30536 3/20 0.35
CHRM2 P08172 1/20 0.35
CHRM1 P11229 1/20 0.35
HTR2A P28223 1/20 0.34
SLC6A4 P31645 1/20 0.34
PTGDR Q13258 1/20 0.34
RIPK1 Q13546 1/20 0.33
ALDH1A1 P00352 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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) BCHEACHETSPOCHRM2CHRM1
SCHEMBL417325 0.84 BCHE (0.40) BCHEACHEPOLBCHRM2CHRM1
SCHEMBL417286 0.82 SMN1; SMN2 (0.40) BCHEACHEPOLBCHRM2CHRM1
SCHEMBL416610 0.81 NPC1 (0.45) BCHEACHEPOLBTSPOSLC6A4
SCHEMBL3252038 0.78 ALDH1A1 (0.31) ALDH1A1
SCHEMBL412612 0.73 TDP1 (0.40) BCHEACHECHRM2CHRM1SLC6A4
SCHEMBL415868 0.72 NPC1 (0.50) BCHEACHETSPOCHRM2CHRM1
SCHEMBL417880 0.67 NPC1 (0.47) POLBTSPOHTR2A
SCHEMBL415358 0.67 PLA2G7 (0.42) BCHEACHETSPOCHRM2CHRM1
SCHEMBL414508 0.67 GABRP (0.40) BCHEACHETSPOCHRM2CHRM1

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-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 4296/4885POLB 444/4885

“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.