SCHEMBL4036333

SCHEMBL4036333

COc1c([N+](=O)[O-])cc(C(C)(C)COC(C)=O)cc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TPMT P51580 1/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
GPR35 Q9HC97 1/20 0.41
ALDH1A1 P00352 4/20 0.40
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
IMPDH2 P12268 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.36
CHEK1 O14757 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
PKM P14618 1/20 0.35
HTT P42858 2/20 0.34

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
SCHEMBL4036164 0.83 GPR35 (0.46) TPMTMEN1KMT2AGPR35ALDH1A1
SCHEMBL689862 0.76 ALDH1A1 (0.54) TPMTMEN1KMT2AGPR35ALDH1A1
SCHEMBL4034213 0.76 GRIN2D (0.37) MEN1KMT2AALDH1A1TSHRIMPDH2
SCHEMBL7019649 0.75 ALDH1A1 (0.52) ALDH1A1SMN1; SMN2
SCHEMBL4039403 0.75 MEN1 (0.48) TPMTMEN1KMT2AGPR35ALDH1A1
SCHEMBL15851030 0.72 TDP1 (0.51) TPMTMEN1KMT2AALDH1A1TSHR
SCHEMBL691025 0.72 TDP1 (0.59) TPMTALDH1A1TSHRTDP1SMN1; SMN2
SCHEMBL29240575 0.72 TPMT (0.61) TPMTMEN1KMT2AALDH1A1TSHR
SCHEMBL16829017 0.70 TPMT (0.59) TPMTMEN1KMT2AGPR35ALDH1A1
SCHEMBL689050 0.70 ALDH1A1 (0.44) TPMTMEN1KMT2AGPR35ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1725544-B1 3-[4-HETEROCYCLYL-1,2,3-TRIAZOL-1-YL]-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMA (US) 2009-05-27 EP disclosed
US-7514458-B2 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-04-07 US disclosed
EP-1887003-A1 3-[4-HETEROCYCLYL -1,2,3-TRIAZOL-1-YL]-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES Boehringer Ingelheim Pharmaceuticals, Inc. (US) 2008-02-13 EP disclosed
US-20070142371-A1 Anti-Cytokine Heterocyclic Compounds COGAN DEREK 2007-06-21 US disclosed
US-7214802-B2 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-05-08 US disclosed
EP-1725544-A1 3-[4-HETEROCYCLYL-1,2,3-TRIAZOL-1-YL]-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2006-11-29 EP disclosed
US-20060079519-A1 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-04-13 US disclosed
WO-2005090333-A1 3-‘4-HETEROCYCLYL -1,2,3,-TRIAZOL-1-YL!-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-09-29 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 (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-20070142371-A1 Anti-Cytokine Heterocyclic Compounds TNF, IL6, IL1A TPMT 784/4885MEN1 4656/4885KMT2A 4801/4885
US-20060079519-A1 Anti-cytokine heterocyclic compounds TNF, IL6, IL1A TPMT 784/4885MEN1 4656/4885KMT2A 4801/4885

“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.