Sugi Predict

Sugi Predict / Compounds / SCHEMBL6296386

SCHEMBL6296386

SCHEMBL6296386

CC(C)[C@@](O)(CCc1ccsc1)CC(=O)OC(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.40
▸ CTSK P43235 1/20 0.40
▸ GRM2 Q14416 1/20 0.38
▸ GRM3 Q14832 1/20 0.38
▸ LNPEP Q9UIQ6 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ TAAR1 Q96RJ0 1/20 0.34
▸ SLC1A3 P43003 2/20 0.34
▸ SLC1A2 P43004 2/20 0.34
▸ SLC1A1 P43005 2/20 0.34
▸ CYP1A2 P05177 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ OPRM1 P35372 1/20 0.33
▸ OPRD1 P41143 1/20 0.33
▸ MME P08473 1/20 0.33
▸ PTGS1 P23219 1/20 0.33
▸ PTGS2 P35354 1/20 0.33
▸ DRD2 P14416 1/20 0.33
▸ DRD3 P35462 1/20 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
SCHEMBL6296786 1.00 CTSS (0.40) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6296388 1.00 CTSS (0.40) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6298302 0.84 GRM2 (0.44) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6298305 0.84 GRM2 (0.44) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6694817 0.84 GRM2 (0.44) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6298317 0.82 ALDH1A1 (0.37) CTSSCTSKGRM2GRM3LNPEP
SCHEMBL6303423 0.81 CA12 (0.41) CTSSCTSKALDH1A1
SCHEMBL6296503 0.80 CYP1A2 (0.40) GRM2GRM3LNPEPALDH1A1CYP1A2
SCHEMBL6699667 0.80 CYP1A2 (0.40) GRM2GRM3LNPEPALDH1A1CYP1A2
SCHEMBL6296505 0.80 CYP1A2 (0.40) GRM2GRM3LNPEPALDH1A1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050075390-A1 HIV protease inhibitors AGOURON PHARMACEUTICALS, INC. 2005-04-07 — — US disclosed
US-6852711-B2 Novel dihydropyrones with tethered heterocycles having improved pharmacologic properties which potently inhibit the HIV aspartyl protease blocking HIV infectivity. The dihydropyrones are useful in the development of therapies for AGOURON PHARMACEUTICALS, INC. (US) 2005-02-08 — — US disclosed
US-20040106606-A1 HIV protease inhibitors BOYER FREDERICK EARL (US) 2004-06-03 — — US disclosed
US-6528510-B1 Dihydropyrones with tethered heterocycles; 3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6 -isopropyl-6-(2-pyridin-4-yl-ethyl)-5,6-dihydro-pyran - 2-one; WARNER-LAMBERT COMPANY 2003-03-04 — — US disclosed
EP-1112269-A2 HIV PROTEASE INHIBITORS WARNER-LAMBERT COMPANY (US) 2001-07-04 — — EP disclosed
WO-2000015634-A2 HIV PROTEASE INHIBITORS WARNER-LAMBERT COMPANY (US) 2000-03-23 — — 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-20040106606-A1 HIV protease inhibitors DNPEP, PREP, PEPD CTSS 39/4885CTSK 54/4885GRM2 4677/4885
US-20050075390-A1 HIV protease inhibitors DNPEP, PREP, PEPD CTSS 36/4885CTSK 57/4885GRM2 4695/4885

“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.