Sugi Predict

Sugi Predict / Compounds / SCHEMBL1602893

SCHEMBL1602893

SCHEMBL1602893

CC(C)(CCC1(C)OCCO1)CC(NS(=O)(=O)c1ccc2c(c1)OCO2)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.37
▸ VIPR2 P41587 1/20 0.36
▸ HPGD P15428 3/20 0.36
▸ MEN1 O00255 3/20 0.35
▸ KMT2A Q03164 3/20 0.35
▸ PKLR P30613 1/20 0.35
▸ LMNA P02545 1/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ MAPT P10636 1/20 0.35
▸ POLB P06746 1/20 0.35
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ CYP3A4 P08684 2/20 0.34
▸ CYP2D6 P10635 2/20 0.34
▸ TP53 P04637 1/20 0.34
▸ MMP1 P03956 1/20 0.34
▸ MMP2 P08253 1/20 0.34
▸ MMP3 P08254 1/20 0.34
▸ MMP13 P45452 1/20 0.34
▸ CYP1A2 P05177 1/20 0.34
▸ CYP2C9 P11712 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
SCHEMBL1602159 0.85 MMP2 (0.42) ALDH1A1MEN1KMT2APOLBTP53
SCHEMBL1601278 0.81 USP9X (0.37) ALDH1A1VIPR2HPGDLMNAMAPT
SCHEMBL1601272 0.78 ALDH1A1 (0.44) ALDH1A1HPGDLMNAMAPTCYP3A4
SCHEMBL1602445 0.75 ABCB1 (0.49) VIPR2LMNACYP3A4
SCHEMBL12709726 0.74 SPPL2A (0.42) ALDH1A1LMNACYP3A4
SCHEMBL1600740 0.73 ABCB1 (0.49) VIPR2LMNACYP3A4
SCHEMBL1602161 0.73 ABCB1 (0.47) VIPR2LMNACYP3A4
SCHEMBL6199527 0.71 MMP2 (0.48) ALDH1A1MAPTPOLBMMP1MMP2
SCHEMBL1601963 0.71 MMP2 (0.48) ALDH1A1MAPTPOLBMMP1MMP2
SCHEMBL1602106 0.71 ALDH1A1 (0.43) ALDH1A1POLBMMP1MMP2MMP13

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 8 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
EP-1637518-A2 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-03-22 — — EP 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 1604/4885VIPR2 2794/4885HPGD 2979/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885VIPR2 2794/4885HPGD 2979/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885VIPR2 2794/4885HPGD 2979/4885

“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.