SCHEMBL1590966

SCHEMBL1590966

CCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

nearest known ligand 0.80

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NAA50 Q9GZZ1 2/20 0.80
CHAT P28329 2/20 0.76
EP300 Q09472 4/20 0.75
KAT5 Q92993 2/20 0.75
AURKA O14965 2/20 0.75
KAT2B Q92831 1/20 0.75
CREBBP Q92793 1/20 0.69

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
SCHEMBL2510587 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188713 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL14836951 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL1331291 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL19181352 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL2513740 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188145 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188242 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL6061352 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL31338605 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220142948-A1 COMPOSITIONS AND METHODS FOR MODULATING METABOLIC REGULATORS OF T CELL PATHOGENICITY MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2022-05-12 US disclosed
US-9673030-B2 Computer readable storage mediums, methods and systems for normalizing chemical profiles in biological or medical samples detected by mass spectrometry EMORY UNIVERSITY (US) 2017-06-06 US disclosed
EP-2240449-B1 NOVEL ANTI-INFECTIOUS DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES OF SAID DERIVATIVES IN TREATMENT CENTRE NAT RECH SCIENT (FR) 2016-01-06 EP disclosed
US-20140309186-A1 Metabolomics-Based Identification of Disease-Causing Agents GEORGIA TECH RESEARCH CORPORATION 2014-10-16 US disclosed
US-8710073-B2 Anti-infective derivatives, method for the production thereof, pharmaceutical compositions containing same and uses of said derivatives in treatment CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N.R.S.) (FR) 2014-04-29 US disclosed
US-20110246081-A1 Metabolomics-Based Identification of Disease-Causing Agents GEORGIA TECH RESEARCH CORPORATION (US) 2011-10-06 US disclosed
US-20110092536-A1 NOVEL ANTI-INFECTIOUS DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES OF SAID DERIVATIVES IN TREATMENT CENTRE NATIONAL DE LA RECHERCHE SCIENTIFOQUE (C.N. (FR) 2011-04-21 US disclosed
EP-2240449-A1 NOVEL ANTI-INFECTIOUS DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES OF SAID DERIVATIVES IN TREATMENT Centre National de la Recherche Scientifique - CNRS (FR) 2010-10-20 EP disclosed
US-20100143940-A1 (3R)-HYDROXYACYL-ACP DEHYDRATASE ENZYMES USED IN THE BIOSYNTHESIS OF MYCOLIC ACIDS AND USE OF SAME FOR SCREENING ANTIBIOTICS CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2010-06-10 US disclosed
WO-2009101345-A1 NOVEL ANTI-INFECTIOUS DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES OF SAID DERIVATIVES IN TREATMENT CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N.R.S) (FR) 2009-08-20 WO disclosed
WO-2009052186-A1 METABOLOMICS-BASED IDENTIFICATION OF DISEASE-CAUSING AGENTS GEORGIA TECH RESEARCH CORPORATION (US) 2009-04-23 WO 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 (2 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-20110092536-A1 NOVEL ANTI-INFECTIOUS DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES OF SAID DERIVATIVES IN TREATMENT DHFR, COASY, QDPR NAA50 750/4885CHAT 3492/4885EP300 633/4885
US-20100143940-A1 (3R)-HYDROXYACYL-ACP DEHYDRATASE ENZYMES USED IN THE BIOSYNTHESIS OF MYCOLIC ACIDS AND USE OF SAME FOR SCREENING ANTIBIOTICS COASY, RIMKLA, HAGH NAA50 228/4885CHAT 1154/4885EP300 1287/4885

“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.