SCHEMBL14945527

SCHEMBL14945527

CC(C)(C)Cc1ccc(CN=[N+]=[N-])nc1

nearest known ligand 0.34

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ TLR8 Q9NR97 1/20 0.30
▸ TLR7 Q9NYK1 1/20 0.30

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
SCHEMBL15409988 0.83 KDM4E (0.37) KDM4EALDH1A1TLR8TLR7
SCHEMBL14948664 0.82 HRH3 (0.43) KDM4EALDH1A1TLR8TLR7
SCHEMBL14945524 0.78 KDM4E (0.35) ESR1KDM4EALDH1A1
SCHEMBL10223944 0.77 ESR1 (0.45) ESR1ALDH1A1
SCHEMBL16560329 0.76 CCR1 (0.40) KDM4EALDH1A1
SCHEMBL14449087 0.76 HDAC3 (0.37) KDM4EALDH1A1TLR8TLR7
SCHEMBL22122693 0.75 KDM4E (0.36) KDM4EALDH1A1TLR8TLR7
SCHEMBL14903592 0.74 ESR1 (0.42) ESR1KDM4EALDH1A1
SCHEMBL15410730 0.74 S1PR1 (0.34) KDM4EALDH1A1TLR8TLR7
SCHEMBL12776135 0.73 ESR1 (0.41) ESR1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160168205-A1 METHODS AND COMPOSITIONS FOR LABELING POLYPEPTIDES PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2016-06-16 — — US disclosed
US-9212381-B2 Methods and compositions for labeling polypeptides PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2015-12-15 — — US disclosed
US-20130122535-A1 METHODS AND COMPOSITIONS FOR LABELING POLYPEPTIDES PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2013-05-16 — — 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-20160168205-A1 METHODS AND COMPOSITIONS FOR LABELING POLYPEPTIDES NPEPPS, PSMG3, PSMA6 ESR1 4111/4885KDM4E 2762/4885ALDH1A1 4705/4885

“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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