Sugi Predict

Sugi Predict / Compounds / SCHEMBL4870037

SCHEMBL4870037

SCHEMBL4870037

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

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ABCB1 P08183 1/20 0.38
▸ OPRM1 P35372 2/20 0.37
▸ OPRD1 P41143 2/20 0.37
▸ OPRK1 P41145 2/20 0.37
▸ NPC1 O15118 1/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ NPY5R Q15761 1/20 0.37
▸ HPGD P15428 1/20 0.36
▸ ATM Q13315 1/20 0.36
▸ BCHE P06276 1/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ CTRB1 P17538 1/20 0.35
▸ BACE1 P56817 1/20 0.35
▸ TRPA1 O75762 1/20 0.35
▸ MME P08473 1/20 0.34
▸ ADRB2 P07550 1/20 0.34
▸ ADRB1 P08588 1/20 0.34
▸ ADRB3 P13945 1/20 0.34

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
SCHEMBL4870053 1.00 ABCB1 (0.38) ABCB1OPRM1OPRD1OPRK1NPC1
SCHEMBL6787278 0.88 CTSL (0.41) ABCB1OPRM1OPRD1OPRK1NPY5R
SCHEMBL4869209 0.87 ABCB1 (0.39) ABCB1OPRM1OPRD1OPRK1NPY5R
SCHEMBL4869199 0.87 ABCB1 (0.39) ABCB1OPRM1OPRD1OPRK1NPY5R
SCHEMBL5223473 0.84 OPRD1 (0.41) ABCB1OPRM1OPRD1OPRK1NPC1
SCHEMBL5223463 0.84 OPRD1 (0.41) ABCB1OPRM1OPRD1OPRK1NPC1
SCHEMBL609656 0.83 ANPEP (0.42) ABCB1OPRM1OPRD1OPRK1NPC1
SCHEMBL609658 0.83 ANPEP (0.42) ABCB1OPRM1OPRD1OPRK1NPC1
SCHEMBL4869246 0.82 KDM4E (0.36) ABCB1OPRM1OPRD1OPRK1BCHE
SCHEMBL4869257 0.82 KDM4E (0.36) ABCB1OPRM1OPRD1OPRK1BCHE

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 ABCB1 754/4885OPRM1 4592/4885OPRD1 4021/4885
US-20060172936-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ABCB1 754/4885OPRM1 4592/4885OPRD1 4021/4885
US-20020049201-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP ABCB1 754/4885OPRM1 4592/4885OPRD1 4021/4885

“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.