SCHEMBL599387

SCHEMBL599387

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

nearest known ligand 0.49

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.46
▸ ALDH1A1 P00352 1/20 0.46
▸ CYP1A2 P05177 1/20 0.44
▸ MEN1 O00255 1/20 0.44
▸ KMT2A Q03164 1/20 0.44

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
SCHEMBL3096665 0.81 ALDH1A1 (0.55) TSHRALDH1A1CYP1A2MEN1KMT2A
SCHEMBL598437 0.80 CPA1 (0.54) CYP1A2
SCHEMBL598436 0.80 CPA1 (0.54) CYP1A2
SCHEMBL10668707 0.78 ALDH1A1 (0.51) TSHRALDH1A1CYP1A2MEN1KMT2A
SCHEMBL258592 0.78 ALDH1A1 (0.51) TSHRALDH1A1CYP1A2MEN1KMT2A
SCHEMBL258742 0.78 ALDH1A1 (0.51) TSHRALDH1A1CYP1A2MEN1KMT2A
SCHEMBL15226929 0.77 POLB (0.51) TSHRALDH1A1MEN1KMT2A
SCHEMBL8977587 0.77 ALPI (0.51) TSHRALDH1A1CYP1A2
SCHEMBL7424434 0.77 POLB (0.51) TSHRALDH1A1MEN1KMT2A
SCHEMBL10667965 0.77 ALDH1A1 (0.54) TSHRALDH1A1CYP1A2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8114648-B2 In vivo incorporation of unnatural amino acids THE SCRIPPS RESEARCH INSTITUTE (US) 2012-02-14 — — US claimed
US-20080167243-A1 immunizing a subject with a sufficient amount of a translated polypeptide to produce antibody; containing a phenylalanine or tyrosine derivative analoges THE SCRIPPS RESEARCH INSTITUTE 2008-07-10 — — US claimed
EP-1154802-A1 METHOD OF MEASURING PHYSIOLOGICAL FUNCTION Mallinckrodt Inc. (US) 2001-11-21 — — EP claimed
WO-2000050093-A1 METHOD OF MEASURING PHYSIOLOGICAL FUNCTION MALLINCKRODT INC. (US) 2000-08-31 — — WO claimed
EP-1154802-A1 METHOD OF MEASURING PHYSIOLOGICAL FUNCTION Mallinckrodt Inc. (US) 2001-11-21 — — EP disclosed
WO-2000050093-A1 METHOD OF MEASURING PHYSIOLOGICAL FUNCTION MALLINCKRODT INC. (US) 2000-08-31 — — 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 (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-20080167243-A1 immunizing a subject with a sufficient amount of a translated polypeptide to produce antibody; containing a phenylalanine or tyrosine derivative analoges DNPEP, NPEPPS, TYR TSHR 1266/4885ALDH1A1 4657/4885CYP1A2 4625/4885

“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.

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