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Sugi Predict / Compounds / SCHEMBL3028995

SCHEMBL3028995

SCHEMBL3028995

CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.49
▸ LMNA P02545 3/20 0.49
▸ USP2 O75604 1/20 0.49
▸ CYP2D6 P10635 1/20 0.49
▸ ALDH1A1 P00352 1/20 0.49
▸ TP53 P04637 1/20 0.49
▸ HIF1A Q16665 1/20 0.49
▸ TDP1 Q9NUW8 1/20 0.49
▸ CCR1 P32246 1/20 0.48
▸ ABCB11 O95342 2/20 0.48
▸ TBXAS1 P24557 2/20 0.48
▸ ABCB1 P08183 2/20 0.48
▸ KCNH2 Q12809 2/20 0.48
▸ ABCC3 O15438 1/20 0.48
▸ ABCC4 O15439 1/20 0.48
▸ CACNA1F O60840 1/20 0.48
▸ HTR1A P08908 1/20 0.48
▸ DRD2 P14416 1/20 0.48
▸ TACR2 P21452 1/20 0.48
▸ OPRM1 P35372 1/20 0.48

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
SCHEMBL3041808 0.91 CYP3A4 (0.50) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL1389125 0.91 CCR1 (0.47) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL2575749 0.88 CYP3A4 (0.54) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL13840781 0.88 CYP3A4 (0.54) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL13219375 0.87 CYP3A4 (0.55) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL14517286 0.86 CYP3A4 (0.53) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL2576894 0.84 CYP3A4 (0.57) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL13825589 0.84 CYP3A4 (0.57) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL7398512 0.84 CYP3A4 (0.56) CYP3A4LMNAUSP2CYP2D6ALDH1A1
SCHEMBL5345957 0.83 CYP3A4 (0.55) CYP3A4LMNAUSP2CYP2D6ALDH1A1

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-08-26 — — US claimed
EP-0885887-B1 Sulfonamide inhibitors of HIV-Aspartyl protease VERTEX PHARMA (US) 2003-05-28 — — EP claimed
US-20030069222-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. 2003-04-10 — — US claimed
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. 2003-04-03 — — US claimed
EP-0659181-B1 SULFONAMIDE INHIBITORS OF HIV-ASPARTYL PROTEASE VERTEX PHARMA (US) 1999-04-07 — — EP claimed
EP-0885887-A2 Sulfonamide inhibitors of HIV-Aspartyl protease Vertex Pharmaceuticals Incorporated (US) 1998-12-23 — — EP claimed
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE TUNG ROGER D 2010-08-19 — — US disclosed
US-7608632-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-10-27 — — US disclosed
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease TUNG ROGER D 2008-11-27 — — US disclosed
US-7321063-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-01-22 — — US disclosed
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2006-08-24 — — US disclosed
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-08-26 — — US disclosed
US-6720335-B2 VIRICIDES VERTEX PHARMACEUTICALS INCORPORATED 2004-04-13 — — US disclosed
US-6004957-A VIRICIDES FOR HUMAN T-CELL LEUKEMIA/LYMPHOMA VIRUS VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-12-21 — — US disclosed
US-5977137-A Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-11-02 — — US disclosed
EP-0659181-B1 SULFONAMIDE INHIBITORS OF HIV-ASPARTYL PROTEASE VERTEX PHARMA (US) 1999-04-07 — — EP disclosed
US-5856353-A Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INCORPORATED (US) 1999-01-05 — — US disclosed
EP-0885887-A2 Sulfonamide inhibitors of HIV-Aspartyl protease Vertex Pharmaceuticals Incorporated (US) 1998-12-23 — — EP disclosed
US-5783701-A ANTI-HIV VIRICIDES VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-07-21 — — US disclosed
US-5585397-A VIRICIDES VERTEX PHARMACEUTICALS, INCORPORATED (US) 1996-12-17 — — 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 (6 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-20030069222-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885
US-20040167116-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885
US-20100210603-A1 NOVEL SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885
US-20030064977-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885
US-20060189810-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885
US-20080293727-A1 Novel sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP CYP3A4 1529/4885LMNA 3868/4885USP2 311/4885

“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.