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Sugi Predict / Compounds / SCHEMBL1727271

SCHEMBL1727271

SCHEMBL1727271

O=C1NC(=O)C2(Cc3ccc(Br)cc3C2)N1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ TDP2 O95551 1/20 0.42
▸ AKR1B1 P15121 2/20 0.42
▸ AKR1A1 P14550 1/20 0.42
▸ CMA1 P23946 1/20 0.41
▸ AHR P35869 1/20 0.41
▸ CALCRL Q16602 5/20 0.41
▸ BRD4 O60885 1/20 0.37
▸ METAP1 P53582 1/20 0.37
▸ PARP10 Q53GL7 2/20 0.36
▸ PARP11 Q9NR21 1/20 0.36
▸ ADRA2A P08913 1/20 0.36
▸ PNMT P11086 1/20 0.36
▸ ADRA2B P18089 1/20 0.36
▸ ADRA2C P18825 1/20 0.36
▸ PARP1 P09874 1/20 0.36
▸ PDE7A Q13946 1/20 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
SCHEMBL1715310 0.89 CALCRL (0.43) TDP2AKR1B1AKR1A1CMA1AHR
SCHEMBL7924805 0.89 TSHR (0.41) TDP2AKR1B1AKR1A1CMA1AHR
SCHEMBL13055192 0.81 CALCRL (0.44) AKR1B1CALCRLMETAP1PARP10PARP11
SCHEMBL380001 0.80 CALCRL (0.41) TDP2CALCRLPARP1
SCHEMBL13192017 0.80 TDP2 (0.42) TDP2CALCRLADRA2APNMTADRA2B
SCHEMBL12203679 0.79 AKR1B1 (0.37) TDP2AKR1B1AKR1A1CMA1AHR
SCHEMBL409009 0.78 TSHR (0.47) AKR1B1CALCRLPDE7A
SCHEMBL4629482 0.76 CALCRL (0.51) CALCRL
SCHEMBL12698577 0.76 CALCRL (0.44) TDP2CALCRLPDE7A
SCHEMBL26401054 0.76 METAP1 (0.38) TDP2CMA1AHRMETAP1PARP10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180193315-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE ABBVIE INC (US) 2018-07-12 — — US disclosed
EP-2846798-B1 ALIPHATIC SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2018-04-04 — — EP disclosed
US-20180071262-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE ABBVIE INC. (US) 2018-03-15 — — US disclosed
EP-2846801-B1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-04-05 — — EP disclosed
EP-2846801-B1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-04-05 — — EP disclosed
US-20160235716-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE ABBVIE INC. (US) 2016-08-18 — — US disclosed
WO-2016044770-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE ABBVIE INC. (US) 2016-03-24 — — WO disclosed
EP-2686324-B1 PIPERIDINE CARBOXAMIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2016-01-06 — — EP disclosed
US-9227973-B2 Pyridine CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-01-05 — — US disclosed
US-9227973-B2 Pyridine CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-01-05 — — US disclosed
US-20070111982-A1 Calcitonin Gene-Related Peptide, CGRP; treatment of migraine and cluster headache; 2,5-dioxo-3',4'-dihydro-spiro(imidazolidine-4,2'(1'H)-naphthalene)-6'-carboxamides MERCK SHARP & DOHME LLC 2007-05-17 — — US disclosed
US-7205293-B2 Benodiazepine spirohydantoin CGRP receptor antagonists MERCK & CO., INC. (US) 2007-04-17 — — US disclosed
US-7205293-B2 Benodiazepine spirohydantoin CGRP receptor antagonists MERCK & CO., INC. (US) 2007-04-17 — — US disclosed
US-7205293-B2 Benodiazepine spirohydantoin CGRP receptor antagonists MERCK & CO., INC. (US) 2007-04-17 — — US disclosed
WO-2007016087-A2 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-02-08 — — WO disclosed
US-20060189600-A1 Benodiazepine spirohydantoin cgrp receptor antagonists MERCK SHARP & DOHME LLC 2006-08-24 — — US disclosed
EP-1613368-A2 CARBOXAMIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS Merck & Co. Inc. (US) 2006-01-11 — — EP disclosed
EP-1606286-A2 BENODIAZEPINE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2005-12-21 — — EP disclosed
WO-2004087649-A2 BENODIAZEPINE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2004-10-14 — — WO disclosed
WO-2004082602-A2 CARBOXAMIDE SPIROHYDANTOIN CGRP RECEPTOR ANTAGONISTS MERCK & CO. INC. (US) 2004-09-30 — — 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 (5 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-20160235716-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE KAT2B, HDAC1, HDAC9 TDP2 2475/4885AKR1B1 84/4885AKR1A1 106/4885
US-20060189600-A1 Benodiazepine spirohydantoin cgrp receptor antagonists BDKRB2, BDKRB1, CNR2 TDP2 2954/4885AKR1B1 1117/4885AKR1A1 1456/4885
US-20180193315-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE KAT2B, HDAC1, KAT2A TDP2 2342/4885AKR1B1 69/4885AKR1A1 88/4885
US-20180071262-A1 SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE KAT2B, HDAC1, HDAC9 TDP2 2475/4885AKR1B1 84/4885AKR1A1 106/4885
US-20070111982-A1 Calcitonin Gene-Related Peptide, CGRP; treatment of migraine and cluster headache; 2,5-dioxo-3',4'-dihydro-spiro(imidazolidine-4,2'(1'H)-naphthalene)-6'-carboxamides CALCA, CALCRL, CALCB TDP2 2582/4885AKR1B1 2293/4885AKR1A1 2296/4885

“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.