SCHEMBL809451

SCHEMBL809451

O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CA1 P00915 6/20 0.53
ALDH1A1 P00352 5/20 0.52
KDM4E B2RXH2 2/20 0.52
HPGD P15428 2/20 0.52
NPC1 O15118 2/20 0.52
TP53 P04637 1/20 0.52
RAB9A P51151 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.52
MAPT P10636 2/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
LMNA P02545 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
POLB P06746 2/20 0.44
ADAM17 P78536 1/20 0.41
CNR1 P21554 2/20 0.41

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
SCHEMBL27165039 1.00 CA1 (0.53) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL27204437 1.00 CA1 (0.53) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL6979683 1.00 CA1 (0.53) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL27204438 1.00 CA1 (0.53) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL813507 1.00 CA1 (0.53) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL30735725 0.96 CA1 (0.48) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL10491745 0.86 CA1 (0.43) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL10491666 0.86 MAPT (0.49) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL10491694 0.86 MAPT (0.49) CA1ALDH1A1KDM4EHPGDNPC1
SCHEMBL13254555 0.86 ALDH1A1 (0.46) CA1ALDH1A1KDM4EHPGDNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116284761-A Preparation and application of chiral cyclohexanediamine supported polyisonitrile catalyst 北方民族大学 2023-06-23 CN disclosed
US-9006303-B2 Mesoporous polymer colloids AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2015-04-14 US disclosed
US-8399684-B2 Sulfonamide-based organocatalysts and method for their use STATE OF OREGON ACTING BY AND THROUGH THE STATE BOARD OF HIGHER EDUCATION ON BEHALF OF OREGON STATE UNIVERSITY (US) 2013-03-19 US disclosed
US-8399684-B2 Sulfonamide-based organocatalysts and method for their use STATE OF OREGON ACTING BY AND THROUGH THE STATE BOARD OF HIGHER EDUCATION ON BEHALF OF OREGON STATE UNIVERSITY (US) 2013-03-19 US disclosed
US-20120232285-A1 Sulfonyl-1,2,4-triazole salts UNIVERSITE DE MONTREAL (CA) 2012-09-13 US disclosed
US-20120232285-A1 Sulfonyl-1,2,4-triazole salts UNIVERSITE DE MONTREAL (CA) 2012-09-13 US disclosed
EP-2366700-A1 Pyrrolidine-thioxopyrimidinone/thiohydantoin organocatolysts National and Kapodistrian Universty of Athens (GR) 2011-09-21 EP disclosed
US-20110178306-A1 Sulphonyl-1,2,4-Triazole Salts PHOSTECH LITHIUM INC. (CA) 2011-07-21 US disclosed
US-20110178306-A1 Sulphonyl-1,2,4-Triazole Salts PHOSTECH LITHIUM INC. (CA) 2011-07-21 US disclosed
US-7968734-B2 Organocatalysts and methods of use in chemical synthesis STC.UNM (US) 2011-06-28 US disclosed
US-7968734-B2 Organocatalysts and methods of use in chemical synthesis STC.UNM (US) 2011-06-28 US disclosed
US-7968734-B2 Organocatalysts and methods of use in chemical synthesis STC.UNM (US) 2011-06-28 US disclosed
US-7919629-B2 Sulphonyl-1,2,4-triazole salts PHOSTECH LITHIUM INC. (CA) 2011-04-05 US disclosed
US-20100210744-A1 Mesoporous Polymer Colloids SINGAPORE AGENCY FOR SCIENCE, TECHNOLOGY AND RESEA (SG) 2010-08-19 US disclosed
US-20100184986-A1 SULFONAMIDE-BASED ORGANOCATALYSTS AND METHOD FOR THEIR USE The State of Oregon acting by and through the State Board of Higher Education on behalf of Orego 2010-07-22 US disclosed
US-20090292105-A1 SULPHONYL-1,2,4-TRIAZOLE SALTS PHOSTECH LITHIUM INC. (CA) 2009-11-26 US disclosed
US-20070244328-A1 Organocatalysts and Methods of Use in Chemical Synthesis STC.UNM (US) 2007-10-18 US disclosed
US-20070244328-A1 Organocatalysts and Methods of Use in Chemical Synthesis STC.UNM (US) 2007-10-18 US disclosed
US-20070244328-A1 Organocatalysts and Methods of Use in Chemical Synthesis STC.UNM (US) 2007-10-18 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 (5 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-20110178306-A1 Sulphonyl-1,2,4-Triazole Salts TST, STS, SQOR CA1 365/4885ALDH1A1 1639/4885KDM4E 1915/4885
US-20070244328-A1 Organocatalysts and Methods of Use in Chemical Synthesis SCO2, CBR1, CBR3 CA1 152/4885ALDH1A1 1287/4885KDM4E 3845/4885
US-20090292105-A1 SULPHONYL-1,2,4-TRIAZOLE SALTS TST, STS, SQOR CA1 365/4885ALDH1A1 1639/4885KDM4E 1915/4885
US-20120232285-A1 Sulfonyl-1,2,4-triazole salts STS, TST, FIS1 CA1 506/4885ALDH1A1 1554/4885KDM4E 2085/4885
US-20100184986-A1 SULFONAMIDE-BASED ORGANOCATALYSTS AND METHOD FOR THEIR USE ALDH7A1, SULT1A1, SULT2A1 CA1 1253/4885ALDH1A1 12/4885KDM4E 3481/4885

“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.