SCHEMBL12415809

SCHEMBL12415809

N=[13C](N)Cc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.64

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 4/20 0.64
LOXL2 Q9Y4K0 1/20 0.57
TSHR P16473 2/20 0.53
ALDH1A1 P00352 5/20 0.53
MAPT P10636 3/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
CYP2C19 P33261 2/20 0.51
CYP1A2 P05177 1/20 0.51
HTT P42858 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
LMNA P02545 1/20 0.49
GAA P10253 1/20 0.49
PKM P14618 1/20 0.49

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
SCHEMBL12415768 1.00 IDO1 (0.64) IDO1LOXL2TSHRALDH1A1MAPT
Hydrochloric Acid SCHEMBL1008784 0.98 IDO1 (0.65) IDO1LOXL2TSHRALDH1A1MAPT
Hydrochloric Acid SCHEMBL1922656 0.98 IDO1 (0.65) IDO1LOXL2TSHRALDH1A1MAPT
SCHEMBL2673969 0.82 LOXL2 (0.59) IDO1LOXL2TSHRALDH1A1MAPT
SCHEMBL12415781 0.82 IDO1 (0.43) IDO1LOXL2ALDH1A1MAPTMEN1
Guanidine SCHEMBL27922792 0.81 TSHR (0.64) IDO1LOXL2TSHRALDH1A1TDP1
SCHEMBL12953925 0.81 LOXL2 (0.57) IDO1LOXL2TSHRALDH1A1MAPT
SCHEMBL6659092 0.81 LOXL2 (0.57) IDO1LOXL2TSHRALDH1A1MAPT
Hydrochloric Acid SCHEMBL11771000 0.81 IDO1 (0.57) IDO1LOXL2TSHRALDH1A1MAPT
SCHEMBL1829314 0.81 LOXL2 (0.57) IDO1LOXL2TSHRALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541419-B2 Isotopically enriched pyrimidin-5-yl acetic acid derivatives as CRTH2 antagonists ACTIMIS PHARMACEUTICALS, INC. (US) 2013-09-24 US disclosed
US-20110172250-A1 ISOTOPICALLY ENRICHED PYRIMIDIN-5-YL ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS GB005, INC. 2011-07-14 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 (1 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-20110172250-A1 ISOTOPICALLY ENRICHED PYRIMIDIN-5-YL ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS HRH2, HRH1, HRH4 IDO1 593/4885LOXL2 955/4885TSHR 2200/4885

“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.