Sugi Predict

Sugi Predict / Compounds / SCHEMBL2603689

SCHEMBL2603689

SCHEMBL2603689

CC(=O)CC(N)C(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NOS1 P29475 2/20 0.36
▸ NOS3 P29474 1/20 0.36
▸ NOS2 P35228 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ SLC7A5 Q01650 1/20 0.36
▸ LTA4H P09960 1/20 0.34
▸ GRIK1 P39086 2/20 0.32
▸ KMT2A Q03164 2/20 0.31
▸ LMNA P02545 1/20 0.31
▸ CYP2D6 P10635 1/20 0.31
▸ CA1 P00915 1/20 0.31
▸ CA2 P00918 1/20 0.31
▸ CA7 P43166 1/20 0.31
▸ GAA P10253 2/20 0.30
▸ DGAT1 O75907 1/20 0.30
▸ HDAC3 O15379 1/20 0.30
▸ HDAC1 Q13547 1/20 0.30
▸ HDAC2 Q92769 1/20 0.30
▸ HDAC8 Q9BY41 1/20 0.30

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
SCHEMBL569252 0.85 NOS1 (0.39) NOS1NOS3NOS2TDP1SLC7A5
SCHEMBL28815245 0.84 NOS1 (0.35) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL18256443 0.84 NOS1 (0.35) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL330114 0.83 LTA4H (0.36) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL2611908 0.83 LTA4H (0.36) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL594264 0.83 NOS1 (0.40) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL18758702 0.83 CYP2D6 (0.41) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL1841165 0.83 NOS1 (0.40) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL1934270 0.83 CYP2D6 (0.41) NOS1NOS3NOS2SLC7A5LTA4H
SCHEMBL375959 0.83 LTA4H (0.36) NOS1NOS3NOS2SLC7A5LTA4H

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170209589-A1 NOVEL CONJUGATION REAGENTS ABZENA (CAMBRIDGE) LIMITED (GB) 2017-07-27 — — US disclosed
US-9650331-B2 Conjugation reagents POLYTHERICS LIMITED (GB) 2017-05-16 — — US disclosed
US-20160375146-A1 Biologically Active Insulin Derivatives CHEMICAL & BIOPHARMACEUTICAL LABORATORIES OF PATRAS S.A. (GR) 2016-12-29 — — US disclosed
US-20150336898-A1 Prodrugs of Modulators of ABC Transporters VERTEX PHARMACEUTICALS INCORPORATED 2015-11-26 — — US disclosed
US-20140243289-A1 PRODRUGS OF MODULATORS OF ABC TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-28 — — US disclosed
US-8809353-B2 Quinazolines useful as modulators of voltage gated ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-19 — — US disclosed
US-20130303484-A1 Prodrugs of Modulators of ABC Transporters VERTEX PHARMACEUTICALS INCORPORATED 2013-11-14 — — US disclosed
CN-101506174-B Caspase inhibitors based on pyridazinone scaffold LG LIFE SCIENCES LTD 2012-05-02 — — CN disclosed
US-7928107-B2 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-19 — — US disclosed
US-20100124543-A1 SULPHONAMIDE DERIVATIVES AS PRODRUGS OF ASPARTYL PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-20 — — US disclosed
US-20090312342-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-12-17 — — US disclosed
US-7592368-B2 Sulphonamide derivatives as prodrugs of aspartyl protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-22 — — US disclosed
CN-101506174-A Caspase inhibitors based on pyridazinone scaffold LG LIFE SCIENCES LTD (KR) 2009-08-12 — — CN disclosed
US-20090105272-A1 Prodrugs of modulators of ABC transporters VERTEX PHARMACEUTICALS INCORPORATED 2009-04-23 — — US disclosed
US-20080221137-A1 Quinazolines useful as modulators of voltage gated ion channels VERTEX PHARMACEUTICALS INCORPORATED 2008-09-11 — — US disclosed
US-20080167305-A1 QUINAZOLINES USEFUL AS MODULATORS OF VOLTAGE GATED ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED 2008-07-10 — — 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 (10 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-20090312342-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 NOS1 3714/4885NOS3 2481/4885NOS2 2996/4885
US-20090105272-A1 Prodrugs of modulators of ABC transporters ABCB1, CFTR, ABCB11 NOS1 3461/4885NOS3 3279/4885NOS2 3287/4885
US-20130303484-A1 Prodrugs of Modulators of ABC Transporters ABCB1, CFTR, ABCB11 NOS1 3461/4885NOS3 3279/4885NOS2 3287/4885
US-20160375146-A1 Biologically Active Insulin Derivatives IAPP, INSR, IGFBP1 NOS1 1926/4885NOS3 1995/4885NOS2 1745/4885
US-20170209589-A1 NOVEL CONJUGATION REAGENTS QPCTL, QPCT, LANCL1 NOS1 3837/4885NOS3 4077/4885NOS2 3279/4885
US-20100124543-A1 SULPHONAMIDE DERIVATIVES AS PRODRUGS OF ASPARTYL PROTEASE INHIBITORS PRSS1, TMPRSS15, SI NOS1 1780/4885NOS3 1662/4885NOS2 1904/4885
US-20150336898-A1 Prodrugs of Modulators of ABC Transporters ABCB1, CFTR, ABCB11 NOS1 3461/4885NOS3 3279/4885NOS2 3287/4885
US-20080167305-A1 QUINAZOLINES USEFUL AS MODULATORS OF VOLTAGE GATED ION CHANNELS KCNQ1, KCNQ2, KCNQ5 NOS1 3776/4885NOS3 2506/4885NOS2 3072/4885
US-20140243289-A1 PRODRUGS OF MODULATORS OF ABC TRANSPORTERS ABCB1, CFTR, ABCB11 NOS1 3461/4885NOS3 3279/4885NOS2 3287/4885
US-20080221137-A1 Quinazolines useful as modulators of voltage gated ion channels KCNQ1, KCNQ2, KCNQ5 NOS1 3776/4885NOS3 2506/4885NOS2 3072/4885

“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.