SCHEMBL1167587

SCHEMBL1167587

COCC1Oc2ccc([N+](=O)[O-])cc2O1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CHRNB4 P30926 4/20 0.42
CHRNA3 P32297 4/20 0.42
HTT P42858 3/20 0.41
TDP1 Q9NUW8 3/20 0.41
ALDH1A1 P00352 4/20 0.40
TSHR P16473 2/20 0.40
AKR1B1 P15121 1/20 0.39
PKM P14618 1/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
CYP3A4 P08684 2/20 0.38
DAO P14920 1/20 0.37
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA9 Q16790 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
MAPT P10636 1/20 0.36
MAPK1 P28482 1/20 0.36
RAB9A P51151 1/20 0.36

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
SCHEMBL12862879 0.81 HTT (0.45) HTTALDH1A1AKR1B1PKMMEN1
SCHEMBL5937030 0.80 CHRNB4 (0.51) CHRNB4CHRNA3HTTTDP1ALDH1A1
SCHEMBL5937089 0.80 CHRNB4 (0.51) CHRNB4CHRNA3HTTALDH1A1MEN1
SCHEMBL1168091 0.79 ADRA2A (0.42) CHRNB4CHRNA3ALDH1A1TSHRAKR1B1
SCHEMBL10843781 0.78 CHRNB4 (0.47) CHRNB4CHRNA3TDP1ALDH1A1TSHR
SCHEMBL14468282 0.77 KMT2A (0.47) HTTALDH1A1AKR1B1PKMMEN1
SCHEMBL9571155 0.77 CHRNB4 (0.41) CHRNB4CHRNA3HTTTDP1ALDH1A1
SCHEMBL12862897 0.76 LOXL2 (0.41) CHRNB4CHRNA3TDP1ALDH1A1TSHR
SCHEMBL12862887 0.76 PNMT (0.45) CHRNB4CHRNA3ALDH1A1TSHRAKR1B1
SCHEMBL1169041 0.76 CYP1A2 (0.43) CHRNB4CHRNA3HTTTDP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1773835-B1 PYRIDO-PYRIDO-PYRIMIDINE DERIVATIVES, PREPARATION THEREOF, THERAPEUTIC USE THEREOF FOR TREATING CANCER SANOFI SA (FR) 2014-09-24 EP disclosed
US-7893259-B2 Pyrido-pyrimidine derivatives, preparation thereof, and therapeutic use thereof SANOFI-AVENTIS (FR) 2011-02-22 US disclosed
US-20090233923-A1 PYRIDO-PYRIMIDINE DERIVATIVES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2009-09-17 US disclosed
US-7544682-B2 Pyrido-pyrimidine derivatives, preparation thereof, and therapeutic use thereof SANOFI-AVENTIS (FR) 2009-06-09 US disclosed
US-20070167469-A1 Pyrido-pyrimidine derivatives, preparation thereof, and therapeutic use thereof SANOFI-AVENTIS (FR) 2007-07-19 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-20070167469-A1 Pyrido-pyrimidine derivatives, preparation thereof, and therapeutic use thereof DPYD, PNPO, TYMP CHRNB4 3274/4885CHRNA3 2171/4885HTT 4426/4885
US-20090233923-A1 PYRIDO-PYRIMIDINE DERIVATIVES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF DPYD, PNPO, TYMP CHRNB4 3377/4885CHRNA3 2161/4885HTT 4258/4885

“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.