Sugi Predict

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SCHEMBL4869246

SCHEMBL4869246

CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNOC1CCCC1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.36
▸ REN P00797 3/20 0.36
▸ ABCB1 P08183 1/20 0.36
▸ BCHE P06276 4/20 0.36
▸ CTSD P07339 2/20 0.35
▸ TAAR1 Q96RJ0 1/20 0.35
▸ BACE1 P56817 1/20 0.35
▸ BACE2 Q9Y5Z0 1/20 0.35
▸ OPRM1 P35372 1/20 0.35
▸ OPRD1 P41143 1/20 0.35
▸ OPRK1 P41145 1/20 0.35
▸ CTSE P14091 1/20 0.35
▸ PGC P20142 1/20 0.35
▸ ADRB1 P08588 1/20 0.35
▸ ADRB3 P13945 1/20 0.35
▸ KLK5 Q9Y337 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
SCHEMBL4869257 1.00 KDM4E (0.36) KDM4ERENABCB1BCHECTSD
SCHEMBL6789546 0.99 KDM4E (0.38) KDM4ERENBCHECTSDTAAR1
SCHEMBL4869199 0.83 ABCB1 (0.39) ABCB1BCHEBACE1OPRM1OPRD1
SCHEMBL4869209 0.83 ABCB1 (0.39) ABCB1BCHEBACE1OPRM1OPRD1
SCHEMBL4870037 0.82 ABCB1 (0.38) ABCB1BCHEBACE1OPRM1OPRD1
SCHEMBL4870053 0.82 ABCB1 (0.38) ABCB1BCHEBACE1OPRM1OPRD1
SCHEMBL5219187 0.82 SIGMAR1 (0.43) BCHEBACE1OPRM1OPRD1OPRK1
SCHEMBL5219195 0.82 SIGMAR1 (0.43) BCHEBACE1OPRM1OPRD1OPRK1
SCHEMBL6787278 0.80 CTSL (0.41) ABCB1BCHEBACE1OPRM1OPRD1
SCHEMBL5223463 0.80 OPRD1 (0.41) ABCB1BCHEBACE1OPRM1OPRD1

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-7419967-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-09-02 — — US disclosed
US-20060172936-A1 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2006-08-03 — — US disclosed
US-20040097594-A1 Sulfonamide inhibitors of aspartyl protease HALE MICHAEL ROBIN (US) 2004-05-20 — — US disclosed
US-6613743-B2 Administering to a patient suffering from viral infections a sulfonamides antiviral agents which are aspartyl protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2003-09-02 — — US disclosed
US-20020049201-A1 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2002-04-25 — — 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 (3 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-20040097594-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KDM4E 1492/4885REN 850/4885ABCB1 754/4885
US-20060172936-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KDM4E 1492/4885REN 850/4885ABCB1 754/4885
US-20020049201-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KDM4E 1492/4885REN 850/4885ABCB1 754/4885

“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.