SCHEMBL819475

SCHEMBL819475

CC(C)N(Cc1ccccc1[N+](=O)[O-])C(C)C

nearest known ligand 0.59

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.57
TSHR P16473 1/20 0.53

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
SCHEMBL30524090 0.80 ALDH1A1 (0.62) ALDH1A1TSHR
SCHEMBL250143 0.80 ALDH1A1 (0.62) ALDH1A1TSHR
SCHEMBL26332592 0.79 ALDH1A1 (0.54) ALDH1A1TSHR
SCHEMBL2371999 0.77 BCHE (0.60) ALDH1A1TSHR
SCHEMBL27409564 0.77 ALDH1A1 (0.59) ALDH1A1TSHR
SCHEMBL2634579 0.77 ALDH1A1 (0.55) ALDH1A1TSHR
SCHEMBL2064880 0.77 ALDH1A1 (0.58) ALDH1A1TSHR
SCHEMBL124981 0.75 ALDH1A1 (0.67) ALDH1A1TSHR
SCHEMBL29437308 0.75 ALDH1A1 (0.67) ALDH1A1TSHR
SCHEMBL6680911 0.75 POLB (0.60) ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140058106-A1 SYSTEM FOR FLUORINATING ORGANIC COMPOUNDS PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2014-02-27 US disclosed
US-20120316120-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2012-12-13 US disclosed
US-20120149900-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2012-06-14 US disclosed
US-20120095217-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2012-04-19 US disclosed
US-20110054175-A1 SYSTEM FOR FLUORINATING ORGANIC COMPOUNDS PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2011-03-03 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-20120149900-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF FLI1, CDC73, FOS ALDH1A1 2452/4885TSHR 784/4885
US-20140058106-A1 SYSTEM FOR FLUORINATING ORGANIC COMPOUNDS PFAS, ODC1, AOC1 ALDH1A1 969/4885TSHR 1932/4885
US-20120316120-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF FLI1, CDC73, FOS ALDH1A1 2452/4885TSHR 784/4885
US-20110054175-A1 SYSTEM FOR FLUORINATING ORGANIC COMPOUNDS PFAS, ODC1, AOC1 ALDH1A1 969/4885TSHR 1932/4885
US-20120095217-A1 FLUORINE CONTAINING COMPOUNDS AND METHODS OF USE THEREOF FLI1, CDC73, FOS ALDH1A1 2452/4885TSHR 784/4885

“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.