SCHEMBL260822

SCHEMBL260822

O=C1NCCC12Cc1ccc([N+](=O)[O-])cc1C2

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP2 O95551 1/20 0.47
PNMT P11086 8/20 0.46
ADRA2A P08913 4/20 0.46
CRBN Q96SW2 2/20 0.42
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
CAPN9 O14815 1/20 0.40
CASP3 P42574 1/20 0.40
ADRA2B P18089 2/20 0.40
ADRA2C P18825 2/20 0.40
TDP1 Q9NUW8 2/20 0.40
CYP3A4 P08684 1/20 0.40
MAPT P10636 3/20 0.39
RAB9A P51151 2/20 0.39
LMNA P02545 2/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
TLR9 Q9NR96 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
SCHEMBL260824 0.82 CRBN (0.53) TDP2PNMTADRA2ACRBNCA12
SCHEMBL260991 0.76 CA9 (0.39) TDP2CA12CA1CA2CA9
SCHEMBL379349 0.75 TDP2 (0.48) TDP2PNMTADRA2ACRBNCA12
SCHEMBL261144 0.74 CALCRL (0.39) ADRA2ACA12CA9TDP1JAK1
SCHEMBL10128526 0.74 CRBN (0.47) TDP2PNMTADRA2ACRBNCA12
SCHEMBL26087941 0.74 CRBN (0.47) TDP2PNMTADRA2ACRBNCAPN9
SCHEMBL19718097 0.72 KDM4E (0.43) TDP2CA12CA1CA2CA9
SCHEMBL19718094 0.72 KDM4E (0.43) TDP2CA12CA1CA2CA9
SCHEMBL12362409 0.72 CALCRL (0.45) JAK2JAK1TYK2
SCHEMBL19718109 0.72 KDM4E (0.43) TDP2CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230399312-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE THERAVANCE BIOPHARMA R&D IP LLC (US) 2023-12-14 US disclosed
US-20230399312-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE THERAVANCE BIOPHARMA R&D IP LLC (US) 2023-12-14 US disclosed
US-11673879-B2 Substituted pyrimidines and methods of use THERAVANCE BIOPHARMA R&D IP, LLC (US) 2023-06-13 US disclosed
US-11673879-B2 Substituted pyrimidines and methods of use THERAVANCE BIOPHARMA R&D IP, LLC (US) 2023-06-13 US disclosed
EP-4126824-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE Theravance Biopharma R&D IP, LLC (US) 2023-02-08 EP disclosed
US-20220372015-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE THERAVANCE BIOPHARMA R&D IP, LLC (US) 2022-11-24 US disclosed
WO-2021203131-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE THERAVANCE BIOPHARMA R&D IP, LLC (US) 2021-10-07 WO disclosed
EP-1791843-B1 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-08-29 EP disclosed
EP-1791843-B1 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2012-08-29 EP disclosed
US-8133891-B2 Tricyclic anilide spirolactam CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-03-13 US disclosed
EP-1793827-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-13 EP disclosed
EP-1791843-A2 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-06 EP disclosed
WO-2007061677-A2 SPIROLACTAM ARYL CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2007061692-A2 SPIROLACTAM TRICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2007061696-A2 SPIROLACTAM BICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2007061696-A2 SPIROLACTAM BICYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2006031491-A2 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 WO disclosed
WO-2006031610-A2 BICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 WO disclosed
WO-2006031513-A2 ARYL SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-23 WO disclosed
WO-2006029153-A2 MONOCYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-03-16 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 (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-20220372015-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE ALK, TYMP, ENTPD5 TDP2 274/4885PNMT 3276/4885ADRA2A 3016/4885
US-11673879-B2 Substituted pyrimidines and methods of use ALK, TYMP, ENTPD5 TDP2 274/4885PNMT 3276/4885ADRA2A 3016/4885
US-20230399312-A1 SUBSTITUTED PYRIMIDINES AND METHODS OF USE ALK, TYMP, ENTPD5 TDP2 274/4885PNMT 3276/4885ADRA2A 3016/4885

“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.