SCHEMBL2561591

SCHEMBL2561591

CS(=O)(=O)N(c1ccccc1)[C@H](CCc1ccccc1)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2C19 P33261 2/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
POLB P06746 1/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
AGTR2 P50052 1/20 0.39
ALDH1A1 P00352 1/20 0.39
CYP1A2 P05177 1/20 0.39
HTT P42858 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39

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
SCHEMBL7422288 0.86 ADAMTS5 (0.48) CYP2C9CYP2C19CYP3A4CYP2D6NPSR1
SCHEMBL7422284 0.86 ADAMTS5 (0.48) CYP2C9CYP2C19CYP3A4CYP2D6NPSR1
SCHEMBL28471853 0.81 CYP3A4 (0.44) TSHRCYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL30441399 0.81 CYP3A4 (0.44) TSHRCYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL27848685 0.80 CYP3A4 (0.43) TSHRCYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL7062171 0.80 PER2 (0.46) TSHRNPSR1POLBMEN1KMT2A
SCHEMBL7062170 0.80 PER2 (0.46) TSHRNPSR1POLBMEN1KMT2A
SCHEMBL18762444 0.79 CYP3A4 (0.45) CYP2C9CYP2C19CYP3A4CYP2D6NPSR1
SCHEMBL18762590 0.79 CYP3A4 (0.45) CYP2C9CYP2C19CYP3A4CYP2D6NPSR1
Sulfuric Acid SCHEMBL9194283 0.78 BLM (0.41) TSHRCYP3A4ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9238020-B2 Compositions comprising enzyme-cleavable phenol-modified tapentadol prodrug SIGNATURE THERAPEUTICS, INC. (US) 2016-01-19 US disclosed
US-20130090379-A1 Compositions Comprising Enzyme-Cleavable Phenol-Modified Tapentadol Prodrug SIGNATURE THERAPEUTICS, INC. (US) 2013-04-11 US disclosed
US-20130089504-A1 Compositions Comprising Enzyme-Cleavable Hydromorphone Prodrug SIGNATURE THERAPEUTICS, INC. (US) 2013-04-11 US disclosed
WO-2011133178-A1 COMPOSITIONS COMPRISING ENZYME-CLEAVABLE PHENOL-MODIFIED TAPENTADOL PRODRUG PHARMACOFORE, INC (US) 2011-10-27 WO disclosed
WO-2011133179-A1 COMPOSITIONS COMPRISING ENZYME-CLEAVABLE HYDROMORPHONE PRODRUG PHARMACOFORE, INC (US) 2011-10-27 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 (2 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-20130089504-A1 Compositions Comprising Enzyme-Cleavable Hydromorphone Prodrug TMPRSS15, DNPEP, PGA5 TSHR 2638/4885CYP2C9 372/4885CYP2C19 578/4885
US-20130090379-A1 Compositions Comprising Enzyme-Cleavable Phenol-Modified Tapentadol Prodrug CYP2C9, ACHE, COMT TSHR 2444/4885CYP2C9 1/4885CYP2C19 5/4885

“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.