SCHEMBL17841446

SCHEMBL17841446

CC(C)(C)[S@+]([O-])N[C@@H](c1ccccc1)C(F)(F)C(=O)O

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ GABRB1 P18505 4/20 0.37
▸ GABRB2 P47870 4/20 0.37
▸ OPRK1 P41145 2/20 0.36
▸ LMNA P02545 2/20 0.35
▸ HTT P42858 2/20 0.35
▸ CTSL P07711 1/20 0.34
▸ CTSS P25774 1/20 0.34
▸ CTSK P43235 1/20 0.34
▸ KMT2A Q03164 3/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ PDK1 Q15118 2/20 0.33
▸ PDK2 Q15119 2/20 0.33
▸ PDK3 Q15120 2/20 0.33
▸ PDK4 Q16654 2/20 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
SCHEMBL17841444 1.00 GABRB1 (0.37) GABRB1GABRB2OPRK1LMNAHTT
SCHEMBL17841447 1.00 GABRB1 (0.37) GABRB1GABRB2OPRK1LMNAHTT
SCHEMBL23112570 0.89 CTSL (0.37) HTTCTSLCTSSCTSK
SCHEMBL23112568 0.89 CTSL (0.37) HTTCTSLCTSSCTSK
SCHEMBL23112571 0.89 CTSL (0.37) HTTCTSLCTSSCTSK
SCHEMBL21981040 0.87 HDAC4 (0.40) LMNAHTTCTSLCTSSCTSK
SCHEMBL21981041 0.87 HDAC4 (0.40) LMNAHTTCTSLCTSSCTSK
SCHEMBL31329156 0.87 HDAC4 (0.40) LMNAHTTCTSLCTSSCTSK
SCHEMBL21981039 0.87 HDAC4 (0.40) LMNAHTTCTSLCTSSCTSK
SCHEMBL17857574 0.83 MMP8 (0.42) OPRK1LMNAHTTKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9663516-B2 Bicyclic-pyrimidinedione compounds MyoKardia, Inc. (US) 2017-05-30 — — US disclosed
US-20160176868-A1 BICYCLIC-PYRIMIDINEDIONE COMPOUNDS MyoKardia, Inc. 2016-06-23 — — US 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-20160176868-A1 BICYCLIC-PYRIMIDINEDIONE COMPOUNDS TNNI3, NME4, TNNT2 GABRB1 3627/4885GABRB2 3762/4885OPRK1 4626/4885

“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.

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