SCHEMBL4036164

SCHEMBL4036164

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

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.46
ALDH1A1 P00352 3/20 0.45
TDP1 Q9NUW8 2/20 0.45
TPMT P51580 1/20 0.45
TSHR P16473 1/20 0.45
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
CHEK1 O14757 1/20 0.43
PDK1 Q15118 1/20 0.40
PDK3 Q15120 1/20 0.40
PDK4 Q16654 1/20 0.40
TUBB4A P04350 1/20 0.36
TUBB P07437 1/20 0.36
TUBA3C P0DPH7 1/20 0.36
TUBA1B P68363 1/20 0.36
TUBA4A P68366 1/20 0.36
TUBB4B P68371 1/20 0.36
TUBB3 Q13509 1/20 0.36
TUBB2A Q13885 1/20 0.36
TUBB8 Q3ZCM7 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
SCHEMBL4036333 0.83 TPMT (0.43) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL689862 0.82 ALDH1A1 (0.54) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL689050 0.78 ALDH1A1 (0.44) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL4039403 0.78 MEN1 (0.48) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL691025 0.77 TDP1 (0.59) ALDH1A1TDP1TPMTTSHRSMN1; SMN2
SCHEMBL16829017 0.75 TPMT (0.59) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL10321237 0.75 ALDH1A1 (0.46) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL690193 0.75 ALDH1A1 (0.43) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL1599772 0.75 ALDH1A1 (0.54) GPR35ALDH1A1TDP1TPMTTSHR
SCHEMBL15851030 0.74 TDP1 (0.51) ALDH1A1TDP1TPMTTSHRMEN1

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 GPR35 1068/4885ALDH1A1 278/4885TDP1 4538/4885
US-20060079519-A1 Anti-cytokine heterocyclic compounds TNF, IL6, IL1A GPR35 1068/4885ALDH1A1 278/4885TDP1 4538/4885

“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.