SCHEMBL4054047

SCHEMBL4054047

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

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.44
ALDH1A1 P00352 2/20 0.44
TSHR P16473 1/20 0.44
GRIA1 P42261 2/20 0.40
GRIA2 P42262 2/20 0.40
GRIA3 P42263 2/20 0.40
GRIA4 P48058 2/20 0.40
GRM6 O15303 1/20 0.40
GPR35 Q9HC97 2/20 0.39
VCAM1 P19320 3/20 0.39
TPMT P51580 1/20 0.38
MAPT P10636 3/20 0.37
CYP1A2 P05177 1/20 0.37
ALOX15 P16050 1/20 0.37
POLB P06746 1/20 0.36
CYP2C9 P11712 1/20 0.36
HPGD P15428 1/20 0.36
APEX1 P27695 1/20 0.36
BLM P54132 1/20 0.36
MAPK14 Q16539 3/20 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
SCHEMBL11748972 0.87 ALDH1A1 (0.47) TDP1ALDH1A1TSHRGRIA1GRIA2
SCHEMBL16106407 0.85 ALDH1A1 (0.44) TDP1ALDH1A1TSHRGPR35TPMT
SCHEMBL689862 0.84 ALDH1A1 (0.54) TDP1ALDH1A1TSHRGPR35TPMT
SCHEMBL16106270 0.81 ALDH1A1 (0.41) TDP1ALDH1A1TSHRGPR35TPMT
SCHEMBL16901738 0.80 GPR35 (0.44) TDP1ALDH1A1TSHRGRIA1GRIA2
SCHEMBL9736340 0.80 VCAM1 (0.49) TDP1ALDH1A1GRIA1GRIA2GRIA3
SCHEMBL10320821 0.80 ALDH1A1 (0.46) TDP1ALDH1A1TSHRGPR35VCAM1
SCHEMBL1599772 0.80 ALDH1A1 (0.54) TDP1ALDH1A1TSHRGPR35TPMT
SCHEMBL10320206 0.79 ALDH1A1 (0.43) TDP1ALDH1A1TSHRGPR35TPMT
SCHEMBL4048971 0.79 GPR35 (0.56) TDP1ALDH1A1GRIA1GRIA2GRIA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7592332-B2 Cytokine inhibitors BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-09-22 US disclosed
US-7592332-B2 Cytokine inhibitors BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-09-22 US disclosed
US-20090023701-A1 Cytokine Inhibitors AUNGST RONALD A 2009-01-22 US disclosed
US-20090023701-A1 Cytokine Inhibitors AUNGST RONALD A 2009-01-22 US disclosed
WO-2008021388-A1 HETEROARYL DERIVATIVES AS CYTOKINE INHIBITORS KEMIA, INC. (US) 2008-02-21 WO disclosed
EP-1867646-A1 Cytokine inhibitors Boehringer Ingelheim Pharmaceuticals, Inc. (US) 2007-12-19 EP disclosed
US-20070275946-A1 Cytokine Inhibitors AUNGST RONALD A 2007-11-29 US disclosed
US-20070275946-A1 Cytokine Inhibitors AUNGST RONALD A 2007-11-29 US disclosed
US-20070275946-A1 Cytokine Inhibitors AUNGST RONALD A 2007-11-29 US disclosed
US-7285545-B2 N-Pyridyl-7-substituted-2-indolecarboxamides, e.g., 1-Methyl-7-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxy]-1H-indole-2-carboxylic acid (2-tert-butyl-5-methoxy-pyridin-4-yl)-amide; used to treat chronic inflammatory diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-10-23 US disclosed
US-7285545-B2 N-Pyridyl-7-substituted-2-indolecarboxamides, e.g., 1-Methyl-7-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxy]-1H-indole-2-carboxylic acid (2-tert-butyl-5-methoxy-pyridin-4-yl)-amide; used to treat chronic inflammatory diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-10-23 US disclosed
US-7285545-B2 N-Pyridyl-7-substituted-2-indolecarboxamides, e.g., 1-Methyl-7-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxy]-1H-indole-2-carboxylic acid (2-tert-butyl-5-methoxy-pyridin-4-yl)-amide; used to treat chronic inflammatory diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-10-23 US disclosed
WO-2007056016-A2 BISAMIDE CYTOKINE INHIBITORS KEMIA, INC. (US) 2007-05-18 WO disclosed
EP-1745036-A2 CYTOKINE INHIBITORS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2007-01-24 EP disclosed
WO-2005108387-A2 CYTOKINE INHIBITORS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-11-17 WO disclosed
US-20050245536-A1 Cytokine inhibitors BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-11-03 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 (3 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-20090023701-A1 Cytokine Inhibitors IL1B, TNF, IL1A TDP1 4566/4885ALDH1A1 297/4885TSHR 3979/4885
US-20050245536-A1 Cytokine inhibitors IL1B, TNF, IL1A TDP1 4566/4885ALDH1A1 297/4885TSHR 3979/4885
US-20070275946-A1 Cytokine Inhibitors IL1B, TNF, IL1A TDP1 4566/4885ALDH1A1 297/4885TSHR 3979/4885

“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.