SCHEMBL3597707

SCHEMBL3597707

Cc1cc(C(=O)O)cc([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.62
CASP6 P55212 1/20 0.53
TPMT P51580 1/20 0.51
HCAR3 P49019 6/20 0.49
LMNA P02545 1/20 0.49
GAA P10253 1/20 0.48
MAPT P10636 1/20 0.48
ALDH1A1 P00352 2/20 0.47
CES2 O00748 1/20 0.47
CES1 P23141 1/20 0.47
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.46
POLB P06746 2/20 0.46
TDP1 Q9NUW8 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
KDM4E B2RXH2 1/20 0.43

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
SCHEMBL29795771 1.00 TSHR (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL347935 0.89 TSHR (0.59) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL11803755 0.87 CASP6 (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL3582465 0.84 TSHR (0.64) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL9315175 0.83 TSHR (0.84) TSHRCASP6HCAR3LMNAGAA
SCHEMBL754672 0.82 TSHR (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL7824318 0.82 TSHR (0.53) TSHRCASP6TPMTHCAR3MAPT
SCHEMBL503451 0.81 TSHR (0.65) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL1509549 0.81 TSHR (0.60) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL16387106 0.81 TSHR (0.60) TSHRCASP6TPMTHCAR3LMNA

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230137943-A1 PHOTOPROXIMITY PROFILING OF PROTEIN-PROTEIN INTERACTIONS IN CELLS THE UNIVERSITY OF CHICAGO 2023-05-04 US disclosed
EP-4031550-A1 PHOTOPROXIMITY PROFILING OF PROTEIN-PROTEIN INTERACTIONS IN CELLS The University of Chicago (US) 2022-07-27 EP disclosed
CN-114728970-A Optical proximity analysis of protein-protein interactions in cells 芝加哥大学 2022-07-08 CN disclosed
WO-2021055960-A1 PHOTOPROXIMITY PROFILING OF PROTEIN-PROTEIN INTERACTIONS IN CELLS THE UNIVERSITY OF CHICAGO (US) 2021-03-25 WO disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 EP disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP disclosed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 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 (4 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-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH TSHR 3022/4885CASP6 428/4885TPMT 1781/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA TSHR 563/4885CASP6 2082/4885TPMT 4695/4885
US-20230137943-A1 PHOTOPROXIMITY PROFILING OF PROTEIN-PROTEIN INTERACTIONS IN CELLS PPIA, S100A4, S100A6 TSHR 4066/4885CASP6 2212/4885TPMT 2345/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR TSHR 313/4885CASP6 2873/4885TPMT 4810/4885

“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.