SCHEMBL2616414

SCHEMBL2616414

CC(C)(C)OC(=O)n1cccc1C(C)(C)C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.46
HSP90AB1 P08238 1/20 0.46
BCHE P06276 1/20 0.45
BUB1 O43683 1/20 0.41
PIK3R1 P27986 1/20 0.39
PIK3CA P42336 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
GPR119 Q8TDV5 1/20 0.36
TNK2 Q07912 1/20 0.35
MAPK1 P28482 1/20 0.35
ATR Q13535 1/20 0.34
CHRM2 P08172 2/20 0.34
CHRM1 P11229 2/20 0.34
CHRM3 P20309 2/20 0.34
POLB P06746 1/20 0.34
ABCB1 P08183 1/20 0.34
HSD11B1 P28845 1/20 0.34
DTYMK P23919 1/20 0.34
HTR6 P50406 1/20 0.34
KDM4E B2RXH2 1/20 0.34

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
SCHEMBL24611515 0.86 HSP90AA1 (0.44) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL12948786 0.83 HSP90AA1 (0.42) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL163016 0.80 HSP90AA1 (0.47) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL15417736 0.80 HSP90AA1 (0.47) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL4916320 0.80 HSP90AA1 (0.47) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL19204908 0.79 HSP90AA1 (0.46) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL8264796 0.79 HSP90AA1 (0.46) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL7361304 0.79 HSP90AA1 (0.49) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL24914436 0.79 HSP90AA1 (0.52) HSP90AA1HSP90AB1BCHEBUB1PIK3R1
SCHEMBL13180192 0.79 HSP90AA1 (0.46) HSP90AA1HSP90AB1BCHEBUB1PIK3R1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10364240-B2 Aryl sulfonamides ChemoCentryx. Inc. (US) 2019-07-30 US disclosed
US-9890148-B2 Aryl sulfonamides CHEMOCENTRYX, INC. (US) 2018-02-13 US disclosed
US-20170298042-A1 VMAT INHIBITORY COMPOUNDS OREGON HEALTH & SCIENCE UNIVERSITY (US) 2017-10-19 US disclosed
US-20170298042-A1 VMAT INHIBITORY COMPOUNDS OREGON HEALTH & SCIENCE UNIVERSITY (US) 2017-10-19 US disclosed
US-9546151-B2 VMAT inhibitory compounds OREGON HEALTH & SCIENCE UNIVERSITY (US) 2017-01-17 US disclosed
US-9533957-B2 Tetrazines and method of synthezising the same THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2017-01-03 US disclosed
US-20160122337-A1 2-HETEROARYL CARBOXAMIDES BAYER HEALTHCARE AG (DE) 2016-05-05 US disclosed
US-20160031852-A1 VMAT INHIBITORY COMPOUNDS WILMINGTON TRUST (LONDON) LIMITED, AS SECURITY AGENT (GB) 2016-02-04 US disclosed
US-9067931-B2 2-heteroaryl carboxamides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-06-30 US disclosed
US-20150099277-A1 NOVEL TETRAZINES AND METHOD OF SYNTHEZISING THE SAME THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2015-04-09 US disclosed
US-20080261966-A1 BIS-ARYL SULFONAMIDES UNGASHE SOLOMON 2008-10-23 US disclosed
US-20080261966-A1 BIS-ARYL SULFONAMIDES UNGASHE SOLOMON 2008-10-23 US disclosed
US-7420055-B2 Antagonists of the chemokine receptor 9 (CCR9); inhibit TECK ligand; antiinflammatory agents and immunoregulators; inflammatory bowel disease; (2-phenylsulfonamidophenyl)-pyridinyl-methanones; N-[4-chloro-2(pyridine4-carbonyl)-phenyl]4-morpholin-4-yl-benzenesulfonamide CHEMOCENTRYX, INC. (US) 2008-09-02 US disclosed
US-20080161345-A1 Aryl Sulfonamides CHEMOCENTRYX, INC. 2008-07-03 US disclosed
US-7335653-B2 Chemokine receptor antagonists; CCR9-mediated disorders such as inflammatory and autoimmune diseases CHEMOCENTRYX, INC. (US) 2008-02-26 US disclosed
US-20070203131-A1 Bis-aryl sulfonamides CHEMOCENTRYX, INC. 2007-08-30 US disclosed
US-7227035-B2 Bis-aryl sulfonamides CHEMOCENTRYX (US) 2007-06-05 US disclosed
US-7227035-B2 Bis-aryl sulfonamides CHEMOCENTRYX (US) 2007-06-05 US disclosed
US-7202363-B2 Thienopyridine and furopyridine kinase inhibitors ABBOTT LABORATORIES (US) 2007-04-10 US disclosed
US-20070027321-A1 Bipyridyl amines and ethers as modulators of metabotropic glutamate receptor-5 MERCK SHARP & DOHME CORP. 2007-02-01 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 (9 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-20170298042-A1 VMAT INHIBITORY COMPOUNDS SLC18A2, SLC18A3, SLC6A2 HSP90AA1 817/4885HSP90AB1 480/4885BCHE 1634/4885
US-10364240-B2 Aryl sulfonamides CCR9, CCR1, CCR2 HSP90AA1 2306/4885HSP90AB1 2221/4885BCHE 3339/4885
US-20160031852-A1 VMAT INHIBITORY COMPOUNDS SLC18A2, SLC18A3, SLC6A2 HSP90AA1 817/4885HSP90AB1 480/4885BCHE 1634/4885
US-20160122337-A1 2-HETEROARYL CARBOXAMIDES GRIN2A, CNR2, GRIN2C HSP90AA1 3724/4885HSP90AB1 3523/4885BCHE 20/4885
US-20150099277-A1 NOVEL TETRAZINES AND METHOD OF SYNTHEZISING THE SAME NBAS, NAA15, TALDO1 HSP90AA1 4663/4885HSP90AB1 4792/4885BCHE 1420/4885
US-20070203131-A1 Bis-aryl sulfonamides CCR2, CXCR2, CCL2 HSP90AA1 2084/4885HSP90AB1 1832/4885BCHE 3417/4885
US-20070027321-A1 Bipyridyl amines and ethers as modulators of metabotropic glutamate receptor-5 GRM5, GRIK5, GRM1 HSP90AA1 3424/4885HSP90AB1 3727/4885BCHE 1551/4885
US-20080161345-A1 Aryl Sulfonamides CCR2, CCL2, CX3CR1 HSP90AA1 1730/4885HSP90AB1 1448/4885BCHE 4781/4885
US-20080261966-A1 BIS-ARYL SULFONAMIDES CCR2, CXCR2, CCL2 HSP90AA1 2084/4885HSP90AB1 1832/4885BCHE 3417/4885

“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.