SCHEMBL4039403

SCHEMBL4039403

COC(=O)C(C)(C)c1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
NPSR1 Q6W5P4 2/20 0.47
TPMT P51580 1/20 0.47
GPR35 Q9HC97 1/20 0.44
ALDH1A1 P00352 4/20 0.43
TSHR P16473 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
ABCB1 P08183 1/20 0.40
ABCC1 P33527 1/20 0.40
MAPT P10636 3/20 0.39
POLB P06746 2/20 0.39
CYP2C19 P33261 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
NPC1 O15118 1/20 0.38
GLA P06280 1/20 0.38
MAPK1 P28482 1/20 0.38
CASP3 P42574 1/20 0.38
HTT P42858 1/20 0.38

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
SCHEMBL30792052 0.82 GPR35 (0.53) NPSR1GPR35ALDH1A1TSHRTDP1
SCHEMBL6981667 0.81 KMT2A (0.51) MEN1KMT2ANPSR1ALDH1A1TSHR
SCHEMBL689862 0.80 ALDH1A1 (0.54) MEN1KMT2ANPSR1TPMTGPR35
SCHEMBL20302045 0.78 NPSR1 (0.47) MEN1KMT2ANPSR1GPR35ALDH1A1
SCHEMBL4857830 0.78 ALDH1A1 (0.49) MEN1KMT2ANPSR1ALDH1A1TSHR
SCHEMBL732303 0.78 THRB (0.49) MEN1KMT2ANPSR1ALDH1A1MAPT
SCHEMBL15456899 0.78 CHEK1 (0.49) KMT2ANPSR1ALDH1A1TSHRTDP1
SCHEMBL4036164 0.78 GPR35 (0.46) MEN1KMT2ANPSR1TPMTGPR35
SCHEMBL18562554 0.75 ALDH1A1 (0.42) NPSR1GPR35ALDH1A1TSHRTDP1
SCHEMBL691025 0.75 TDP1 (0.59) NPSR1TPMTALDH1A1TSHRTDP1

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 MEN1 4656/4885KMT2A 4801/4885NPSR1 1036/4885
US-20060079519-A1 Anti-cytokine heterocyclic compounds TNF, IL6, IL1A MEN1 4656/4885KMT2A 4801/4885NPSR1 1036/4885

“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.