Sugi Predict

Sugi Predict / Compounds / SCHEMBL1601272

SCHEMBL1601272

SCHEMBL1601272

CC(C)(CCC1(C)OCCO1)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCCO2

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.44
▸ LMNA P02545 4/20 0.42
▸ GAA P10253 1/20 0.42
▸ MAPT P10636 1/20 0.42
▸ SPPL2A Q8TCT8 1/20 0.41
▸ HPGD P15428 1/20 0.41
▸ HTT P42858 1/20 0.41
▸ MLNR O43193 1/20 0.40
▸ ABCB11 O95342 1/20 0.40
▸ CTSD P07339 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ CYP3A5 P20815 1/20 0.40
▸ CNR1 P21554 1/20 0.40
▸ TBXAS1 P24557 1/20 0.40
▸ ADRA1A P35348 1/20 0.40
▸ ABCB1 P08183 1/20 0.38
▸ KCNE1 P15382 1/20 0.38
▸ KCNQ1 P51787 1/20 0.38
▸ KCNH2 Q12809 1/20 0.38
▸ SCN5A Q14524 1/20 0.38

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
SCHEMBL12709784 0.92 SPPL2A (0.43) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL12709726 0.90 SPPL2A (0.42) ALDH1A1LMNASPPL2AMLNRABCB11
SCHEMBL1602156 0.87 MLNR (0.43) LMNAMLNRABCB11CTSDCYP3A4
SCHEMBL1602155 0.87 MLNR (0.43) LMNAMLNRABCB11CTSDCYP3A4
SCHEMBL4168047 0.87 ALDH1A1 (0.46) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL4168035 0.87 ALDH1A1 (0.46) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL1601744 0.83 SPPL2A (0.42) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL1601742 0.83 SPPL2A (0.42) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL4165957 0.83 SPPL2A (0.41) ALDH1A1LMNAGAAMAPTSPPL2A
SCHEMBL1601278 0.81 USP9X (0.37) ALDH1A1LMNAGAAMAPTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7919523-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. (US) 2011-04-05 — — US disclosed
US-20090042973-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2009-02-12 — — US disclosed
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 — — US disclosed
US-20040127488-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-07-01 — — US disclosed
US-6617350-B2 Sulfonamides which are aspartyl protease inhibitors; well suited for inhibiting HIV-1 and HIV-2 protease activity VERTEX PHARMACEUTICALS INCORPORATED 2003-09-09 — — US disclosed
US-20020198388-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2002-12-26 — — US disclosed
US-6319946-B1 BENZODIOXOLYLSULFONAMIDES; INHIBITING HIV-1 AND HIV-2 PROTEASE ACTIVITY VERTEX PHARMACEUTICALS INCORPORATED 2001-11-20 — — 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-20090042973-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885LMNA 4130/4885GAA 131/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885LMNA 4130/4885GAA 131/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885LMNA 4130/4885GAA 131/4885

“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.