Sugi Predict

Sugi Predict / Compounds / SCHEMBL3592992

SCHEMBL3592992

SCHEMBL3592992

COC(=O)C(Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ GSTP1 P09211 1/20 0.57
▸ GSTM2 P28161 1/20 0.57
▸ ALDH1A1 P00352 2/20 0.54
▸ ALOX15 P16050 1/20 0.54
▸ CTSL P07711 7/20 0.53
▸ CTSB P07858 6/20 0.53
▸ KYNU Q16719 1/20 0.50
▸ CTSS P25774 1/20 0.50
▸ CYP3A4 P08684 2/20 0.49
▸ TSHR P16473 2/20 0.49
▸ MEN1 O00255 1/20 0.49
▸ MAPT P10636 1/20 0.49
▸ KMT2A Q03164 1/20 0.49

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
SCHEMBL3592988 1.00 GSTP1 (0.57) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL3597228 0.92 GSTP1 (0.55) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL3598219 0.92 GSTP1 (0.55) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL27643534 0.85 GSTP1 (0.51) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL13053359 0.85 GSTP1 (0.51) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL10445398 0.85 CTSL (0.65) ALDH1A1ALOX15CTSLCTSBCYP3A4
SCHEMBL10445399 0.85 CTSL (0.65) ALDH1A1ALOX15CTSLCTSBCYP3A4
SCHEMBL13030987 0.85 GSTP1 (0.51) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL12616869 0.84 ALDH1A1 (0.54) GSTP1GSTM2ALDH1A1ALOX15CTSL
SCHEMBL29107785 0.84 ALDH1A1 (0.64) ALDH1A1ALOX15CTSLCTSBMEN1

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
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 — — EP 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
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 — — EP disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 — — US disclosed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 — — 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-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS 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
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
EP-1539766-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2005-06-15 — — EP disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 — — US disclosed
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 — — US disclosed
WO-2003104236-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-12-18 — — 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 (6 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-20040063735-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR GSTP1 3579/4885GSTM2 3887/4885ALDH1A1 2525/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH GSTP1 3846/4885GSTM2 3835/4885ALDH1A1 4339/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA GSTP1 3655/4885GSTM2 4109/4885ALDH1A1 1998/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA GSTP1 3573/4885GSTM2 4082/4885ALDH1A1 2186/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL GSTP1 3637/4885GSTM2 3924/4885ALDH1A1 2510/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR GSTP1 3579/4885GSTM2 3887/4885ALDH1A1 2525/4885

“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.