Sugi Predict

Sugi Predict / Compounds / SCHEMBL4347242

SCHEMBL4347242

SCHEMBL4347242

CC(C)(CCCC#N)CN(C[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ SPPL2A Q8TCT8 2/20 0.41
▸ BMP1 P13497 3/20 0.39
▸ ABCB1 P08183 1/20 0.38
▸ KEAP1 Q14145 1/20 0.38
▸ MAOB P27338 2/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ LTA4H P09960 2/20 0.37
▸ REN P00797 1/20 0.36
▸ TAS2R14 Q9NYV8 1/20 0.36
▸ LAP3 P28838 1/20 0.36
▸ ADAMTS4 O75173 1/20 0.36
▸ MMP2 P08253 1/20 0.36
▸ MMP13 P45452 1/20 0.36
▸ MMP14 P50281 1/20 0.36
▸ ADAMTS5 Q9UNA0 1/20 0.36
▸ LMNA P02545 1/20 0.35
▸ MEP1B Q16820 1/20 0.35

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
SCHEMBL4351114 0.89 ABCB1 (0.45) SPPL2ABMP1ABCB1
SCHEMBL4351110 0.89 ABCB1 (0.45) SPPL2ABMP1ABCB1
SCHEMBL1602077 0.89 SPPL2A (0.47) SPPL2AKEAP1ALDH1A1LMNA
SCHEMBL12734839 0.89 SPPL2A (0.47) SPPL2ABMP1KEAP1ALDH1A1TAS2R14
Hydrochloric Acid SCHEMBL1602148 0.89 SPPL2A (0.47) SPPL2ABMP1KEAP1ALDH1A1TAS2R14
SCHEMBL13617816 0.88 ABCB1 (0.45) SPPL2ABMP1ABCB1
SCHEMBL13617968 0.88 ABCB1 (0.40) SPPL2ABMP1ABCB1KEAP1ALDH1A1
SCHEMBL4343553 0.86 BMP1 (0.37) BMP1ABCB1KEAP1MAOBALDH1A1
SCHEMBL13617831 0.85 ABCB1 (0.47) ABCB1LMNA
SCHEMBL6061183 0.84 SPPL2A (0.59) SPPL2AABCB1KEAP1MAOBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 — — US disclosed
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 — — US disclosed
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 — — US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 — — US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 — — US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 — — US disclosed
EP-1686113-A1 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-08-02 — — EP disclosed
EP-1194404-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2006-05-03 — — EP disclosed
US-6878728-B1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICAL INCORPORATED (US) 2005-04-12 — — US disclosed
US-20040122000-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED. 2004-06-24 — — 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 (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-20040122000-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 SPPL2A 93/4885BMP1 4692/4885ABCB1 628/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 SPPL2A 93/4885BMP1 4692/4885ABCB1 628/4885

“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.