Sugi Predict

Sugi Predict / Compounds / SCHEMBL801080

SCHEMBL801080

SCHEMBL801080

O=CNc1ccc([N+](=O)[O-])c(Cl)n1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 2/20 0.38
▸ TSHR P16473 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ VCAM1 P19320 1/20 0.37
▸ MAPT P10636 4/20 0.36
▸ PIN1 Q13526 4/20 0.35
▸ AHR P35869 1/20 0.34
▸ ALDH1A1 P00352 4/20 0.33
▸ MERTK Q12866 1/20 0.33
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ MMP1 P03956 1/20 0.33
▸ MMP2 P08253 1/20 0.33
▸ MMP9 P14780 1/20 0.33
▸ MMP8 P22894 1/20 0.33
▸ MMP13 P45452 1/20 0.33
▸ NPC1 O15118 2/20 0.33
▸ RAB9A P51151 2/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL801240 0.75 ALDH1A1 (0.52) TDP1MAPK1MAPTALDH1A1
SCHEMBL18188149 0.74 VCAM1 (0.43) TDP1TSHRMAPK1VCAM1MAPT
SCHEMBL28835842 0.73 MAPT (0.56) TDP1TSHRMAPK1VCAM1MAPT
SCHEMBL29364858 0.72 MAPT (0.50) TDP1TSHRMAPK1MAPTPIN1
SCHEMBL56616 0.72 MAPT (0.50) TDP1TSHRMAPK1MAPTPIN1
SCHEMBL5632656 0.72 ALDH1A1 (0.34) MAPTALDH1A1NPSR1
Formic Acid SCHEMBL28681221 0.71 CTSB (0.50) TDP1TSHRMAPK1VCAM1MAPT
SCHEMBL136263 0.71 CTSB (0.53) TDP1TSHRMAPK1MAPTPIN1
SCHEMBL30574931 0.71 CTSB (0.53) TDP1TSHRMAPK1MAPTPIN1
SCHEMBL801408 0.70 MAPK1 (0.40) TDP1TSHRMAPK1VCAM1MAPT

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-8940770-B2 Nitropyridinyl ethyleneimine compound, the pharmaceutical composition containing it, the preparation method and use thereof BEIJING YILING BIOENGINEERING CO., LTD. (CN) 2015-01-27 — — US disclosed
US-20140073796-A1 NITROPYRIDINYL ETHYLENEIMINE COMPOUND, THE PHARMACEUTICAL COMPOSITION CONTAINING IT, THE PREPARATION METHOD AND USE THEREOF BEIJING YILING BIOENGINEERING CO., LTD (CN) 2014-03-13 — — US disclosed
US-20120071515-A1 NITROPYRIDINYL ETHYLENEIMINE COMPOUND, THE PHARMACEUTICAL COMPOSITION CONTAINING IT, THE PREPARATION METHOD AND USE THEREOF BEIJING YILING BIOENGINEERING CO., LTD (CN) 2012-03-22 — — 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 (2 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-20120071515-A1 NITROPYRIDINYL ETHYLENEIMINE COMPOUND, THE PHARMACEUTICAL COMPOSITION CONTAINING IT, THE PREPARATION METHOD AND USE THEREOF ENPP1, DPYD, NME2 TDP1 911/4885TSHR 4235/4885MAPK1 3685/4885
US-20140073796-A1 NITROPYRIDINYL ETHYLENEIMINE COMPOUND, THE PHARMACEUTICAL COMPOSITION CONTAINING IT, THE PREPARATION METHOD AND USE THEREOF ENPP1, DPYD, NME2 TDP1 911/4885TSHR 4235/4885MAPK1 3685/4885

“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.