SCHEMBL17996129

SCHEMBL17996129

O=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1cc(Br)ccc1S

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EGFR P00533 4/20 0.40
▸ MEN1 O00255 3/20 0.39
▸ KMT2A Q03164 3/20 0.39
▸ MAPK1 P28482 4/20 0.38
▸ MAPT P10636 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ RAB9A P51151 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ LMNA P02545 1/20 0.38
▸ HTT P42858 1/20 0.38
▸ TDP1 Q9NUW8 3/20 0.37
▸ CASP7 P55210 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ HSP90AA1 P07900 1/20 0.37
▸ IDO1 P14902 1/20 0.36
▸ TDO2 P48775 1/20 0.36
▸ GPR35 Q9HC97 1/20 0.36
▸ S100A4 P26447 1/20 0.35
▸ TRPV1 Q8NER1 1/20 0.35
▸ CXCR2 P25025 1/20 0.35

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
SCHEMBL17996081 0.88 EGFR (0.40) EGFRMEN1KMT2AMAPK1MAPT
SCHEMBL17996015 0.82 MEN1 (0.45) EGFRMEN1KMT2AMAPK1MAPT
SCHEMBL17996006 0.79 CXCR2 (0.49) EGFRMEN1KMT2AMAPK1MAPT
SCHEMBL18022850 0.79 TDP1 (0.55) EGFRMEN1KMT2AMAPK1MAPT
SCHEMBL18022797 0.79 TDP1 (0.55) EGFRMEN1KMT2AMAPK1MAPT
SCHEMBL31075039 0.74 KMT2A (0.47) MEN1KMT2AMAPK1MAPTALDH1A1
SCHEMBL489333 0.73 S100A4 (0.49) MAPK1ALDH1A1RAB9ALMNATDP1
SCHEMBL16862389 0.73 KDM4E (0.46) MEN1KMT2AMAPTALDH1A1RAB9A
SCHEMBL14372966 0.70 MAPK1 (0.54) MEN1KMT2AMAPK1MAPTALDH1A1
SCHEMBL17996014 0.70 GPR35 (0.50) MEN1KMT2AMAPK1MAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160233431-A1 HETEROCYCLIC COMPOUND AND ORGANIC LIGHT-EMITTING ELEMENT USING SAME LG CHEM, LTD. (KR) 2016-08-11 — — 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-20160233431-A1 HETEROCYCLIC COMPOUND AND ORGANIC LIGHT-EMITTING ELEMENT USING SAME CRY1, CRY2, NR2E3 EGFR 2564/4885MEN1 746/4885KMT2A 326/4885

“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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