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SCHEMBL740214

SCHEMBL740214

O=[N+]([O-])c1ccc([C@]2(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(Cl)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.44
▸ NFKB1 P19838 1/20 0.44
▸ THPO P40225 1/20 0.44
▸ ALDH1A1 P00352 1/20 0.44
▸ PMP22 Q01453 1/20 0.44
▸ SLC29A1 Q99808 2/20 0.42
▸ HSD17B10 Q99714 1/20 0.40
▸ LGALS3 P17931 1/20 0.39
▸ HK1 P19367 1/20 0.38
▸ HK2 P52789 1/20 0.38
▸ MANBA O00462 1/20 0.38
▸ KMT2A Q03164 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37

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
SCHEMBL4319795 0.80 LGALS3 (0.46) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL9573470 0.79 ALDH1A1 (0.42) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL16989814 0.75 GRK6 (0.40) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL4314682 0.75 GRK6 (0.40) CYP1A2NFKB1THPOALDH1A1PMP22
D-Galactose SCHEMBL8977064 0.73 CYP1A2 (0.48) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL14477792 0.71 CYP1A2 (0.64) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL14353461 0.71 CYP1A2 (0.64) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL14477750 0.71 CYP1A2 (0.64) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL5575085 0.71 CYP1A2 (0.64) CYP1A2NFKB1THPOALDH1A1PMP22
SCHEMBL14353319 0.71 CYP1A2 (0.64) CYP1A2NFKB1THPOALDH1A1PMP22

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-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2021-07-01 — — US disclosed
WO-2017095806-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2017-06-08 — — WO disclosed
US-9284541-B2 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2016-03-15 — — US disclosed
US-20150125904-A1 PROBE INCORPORATION MEDIATED BY ENZYMES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-07 — — US disclosed
US-8871456-B2 Probe incorporation mediated by enzymes MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-10-28 — — US disclosed
WO-2013148189-A1 PROBE INCORPORATION MEDIATED BY ENZYMES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-10-03 — — WO disclosed
WO-2013052851-A1 METHODS AND COMPOSITIONS FOR POLYPEPTIDE AND PROTEIN LABELING USING LIPOIC ACID LIGASES SPECIFIC TO RESORUFIN MASSACHUSETTS INISTITUTE OF TECHNOLOGY (US) 2013-04-11 — — WO disclosed
US-20120214201-A1 PROBE INCORPORATION MEDIATED BY ENZYMES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-08-23 — — US disclosed
US-20120129159-A1 METHODS AND COMPOSITIONS FOR PROTEIN LABELING USING LIPOIC ACID LIGASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2012-05-24 — — US disclosed
US-8137925-B2 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-03-20 — — US disclosed
US-20090149631-A1 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-06-11 — — US disclosed
WO-2009064366-A2 METHODS AND COMPOSITIONS FOR PROTEIN LABELING USING LIPOIC ACID LIGASES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-05-22 — — WO disclosed
WO-2007041689-A2 METHODS OF SITE-SPECIFIC LABELING OF MOLECULES AND MOLECULES PRODUCED THEREBY PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2007-04-12 — — WO disclosed
US-7172877-B2 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-02-06 — — US disclosed
US-20050233389-A1 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2005-10-20 — — US disclosed
US-20040209317-A1 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2004-10-21 — — 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 (4 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-20120129159-A1 METHODS AND COMPOSITIONS FOR PROTEIN LABELING USING LIPOIC ACID LIGASES LARS1, ACSL5, RARS1 CYP1A2 4026/4885NFKB1 539/4885THPO 2884/4885
US-20050233389-A1 Methods and compositions for peptide and protein labeling HLCS, BTD, QPCTL CYP1A2 4803/4885NFKB1 2322/4885THPO 4190/4885
US-20090149631-A1 Methods and compositions for protein labeling using lipoic acid ligases HLCS, ACSL5, ACSL1 CYP1A2 4493/4885NFKB1 846/4885THPO 2985/4885
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE DLAT, FABP7, ACSL1 CYP1A2 3526/4885NFKB1 966/4885THPO 3844/4885

“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.