SCHEMBL4048971

SCHEMBL4048971

CC(C)(C)c1cc(C#N)c(O)c([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 5/20 0.56
VCAM1 P19320 1/20 0.41
CTSB P07858 1/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
HTT P42858 2/20 0.40
GALR3 O60755 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ALDH1A1 P00352 4/20 0.39
MAPT P10636 4/20 0.39
HPGD P15428 3/20 0.39
RECQL P46063 2/20 0.39
GRIA1 P42261 2/20 0.39
GRIA2 P42262 2/20 0.39
GRIA3 P42263 2/20 0.39
GRIA4 P48058 2/20 0.39
CYP1A2 P05177 2/20 0.39
ALOX15 P16050 2/20 0.39
GRM6 O15303 1/20 0.39

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
SCHEMBL690829 0.83 GPR35 (0.78) GPR35MEN1KMT2AHTTGALR3
SCHEMBL4054047 0.79 TDP1 (0.44) GPR35VCAM1MEN1KMT2AHTT
SCHEMBL1600086 0.78 GPR35 (0.65) GPR35MEN1KMT2AHTTGALR3
SCHEMBL8968754 0.78 VCAM1 (0.58) GPR35VCAM1MEN1KMT2AHTT
SCHEMBL397532 0.77 GPR35 (0.62) GPR35MEN1KMT2AHTTGALR3
SCHEMBL15851029 0.77 GPR35 (0.68) GPR35MEN1KMT2AHTTGALR3
SCHEMBL28490634 0.77 VCAM1 (0.58) GPR35VCAM1CTSBMEN1KMT2A
SCHEMBL5732555 0.76 GPR35 (0.61) GPR35MEN1KMT2AHTTGALR3
SCHEMBL16096964 0.76 VCAM1 (0.60) GPR35VCAM1CTSBMEN1KMT2A
SCHEMBL3814947 0.76 ERN1 (0.54) GPR35VCAM1CTSBMEN1KMT2A

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 15 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
EP-1867646-A1 Cytokine inhibitors Boehringer Ingelheim Pharmaceuticals, Inc. (US) 2007-12-19 EP 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
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 GPR35 2288/4885VCAM1 90/4885CTSB 197/4885
US-20050245536-A1 Cytokine inhibitors IL1B, TNF, IL1A GPR35 2288/4885VCAM1 90/4885CTSB 197/4885
US-20070275946-A1 Cytokine Inhibitors IL1B, TNF, IL1A GPR35 2288/4885VCAM1 90/4885CTSB 197/4885

“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.