SCHEMBL1621576

SCHEMBL1621576

CC(C)(C)C[C@@H](O)C(=O)O

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
OR51E2 Q9H255 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.43
TET2 Q6N021 6/20 0.40
KDM4A O75164 2/20 0.40
KDM4C Q9H3R0 2/20 0.40
KDM2A Q9Y2K7 2/20 0.40
TET3 O43151 2/20 0.40
GPR84 Q9NQS5 3/20 0.39
FFAR1 O14842 1/20 0.39
TP53 P04637 1/20 0.38
TET1 Q8NFU7 1/20 0.37
PGK1 P00558 1/20 0.34
PGK2 P07205 1/20 0.34
GRN P28799 1/20 0.34
SORT1 Q99523 1/20 0.34
ALDH1A1 P00352 1/20 0.33
MAPT P10636 1/20 0.33
PTGS1 P23219 1/20 0.33

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
SCHEMBL1953735 1.00 OR51E2 (0.46) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL1623666 1.00 OR51E2 (0.46) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL28657075 0.97 OR51E2 (0.43) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL29450633 0.97 OR51E2 (0.43) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL30138110 0.97 OR51E2 (0.43) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL19436359 0.97 OR51E2 (0.43) OR51E2SMN1; SMN2TET2KDM4AKDM4C
Benzene SCHEMBL28220562 0.95 OR51E2 (0.42) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL1068580 0.85 OR51E2 (0.39) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL23777976 0.81 OR51E2 (0.43) OR51E2SMN1; SMN2TET2KDM4AKDM4C
SCHEMBL8971302 0.79 OR51E2 (0.37) OR51E2SMN1; SMN2TET2KDM4AKDM4C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 US disclosed
WO-2016154075-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-09-29 WO disclosed
US-9150541-B2 Tetrahydroisoquinolin-1-one derivative or salt thereof SELDAR PHARMA INC. (US) 2015-10-06 US disclosed
US-20150038333-A1 PLANT PROTECTIVE COMPOSITION CONTAINING ALPHA-HYDROXY ACIDS HELMHOLTZ ZENTRUM MÜNCHEN DEUTSCHES FORSCHUNGSZENT -RUN FÜR GESUNDHEIT UND (DE) 2015-02-05 US disclosed
US-8822467-B2 Biaryl oxyacetic acid compounds LIGAND PHARMACEUTICALS INCORPORATED (US) 2014-09-02 US disclosed
EP-2736331-A1 PLANT PROTECTIVE COMPOSITION CONTAINING ALPHA-HYDROXY ACIDS Helmholtz Zentrum München Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) (DE) 2014-06-04 EP disclosed
US-20130102609-A1 BIARYL OXYACETIC ACID COMPOUNDS LIGAND PHARMACEUTICALS INC. (US) 2013-04-25 US disclosed
WO-2013014245-A1 PLANT PROTECTIVE COMPOSITION CONTAINING ALPHA-HYDROXY ACIDS HELMHOLTZ ZENTRUM MÜNCHEN DEUTSCHES FORSCHUNGSZENTRUM FÜR GESUNDHEIT UND UMWELT (GMBH) (DE) 2013-01-31 WO disclosed
CN-101068794-B Quinazolines useful as modulators of ion channels VERTEX PHARMA 2012-12-19 CN disclosed
US-8283354-B2 Voltage gated sodium and calcium channel inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-09 US disclosed
US-20090012087-A1 New Aza-Bicyclohexane Compounds Useful As Inhibitors Of Thrombin ASTRAZENECA AB (SE) 2009-01-08 US disclosed
US-20090012087-A1 New Aza-Bicyclohexane Compounds Useful As Inhibitors Of Thrombin ASTRAZENECA AB (SE) 2009-01-08 US disclosed
CN-101068794-A Quinazolines useful as modulators of ion channels VERTEX PHARMA (US) 2007-11-07 CN disclosed
US-7199154-B2 Nitric oxide releasing prodrugs of diaryl-2-(5h)-furanones as cyclooxygenase-2 inhibitors MERCK FROSST COMPANY (CA) 2007-04-03 US disclosed
US-20060173018-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2006-08-03 US disclosed
US-20050261245-A1 Nitric oxide releasing prodrugs of diaryl-2-(5h)-furanones as cyclooxygenase-2 inhibitors MERCK FROSST COMPANY (CA) 2005-11-24 US disclosed
EP-1527045-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS Merck Frosst Canada & Co. (CA) 2005-05-04 EP disclosed
WO-2004011421-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA & CO. (CA) 2004-02-05 WO disclosed
US-6528503-B2 Anticoagulants MERCK & CO., INC. 2003-03-04 US disclosed
US-20030013700-A1 Thrombin inhibitors MERCK SHARP & DOHME CORP. 2003-01-16 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 (7 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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, PARP12, TFPI2 OR51E2 4829/4885SMN1; SMN2 4014/4885TET2 4814/4885
US-20030013700-A1 Thrombin inhibitors TFPI, PLAT, TFPI2 OR51E2 1692/4885SMN1; SMN2 3710/4885TET2 532/4885
US-20060173018-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 OR51E2 3133/4885SMN1; SMN2 994/4885TET2 2711/4885
US-20130102609-A1 BIARYL OXYACETIC ACID COMPOUNDS HSD17B12, CYP2A13, CYP27A1 OR51E2 573/4885SMN1; SMN2 3995/4885TET2 2165/4885
US-20150038333-A1 PLANT PROTECTIVE COMPOSITION CONTAINING ALPHA-HYDROXY ACIDS HAO1, HAAO, HAO2 OR51E2 4093/4885SMN1; SMN2 4717/4885TET2 3904/4885
US-20090012087-A1 New Aza-Bicyclohexane Compounds Useful As Inhibitors Of Thrombin TFPI, TFPI2, ADAMTS1 OR51E2 4252/4885SMN1; SMN2 4847/4885TET2 1820/4885
US-20050261245-A1 Nitric oxide releasing prodrugs of diaryl-2-(5h)-furanones as cyclooxygenase-2 inhibitors PTGIS, PTGS1, PTGS2 OR51E2 4292/4885SMN1; SMN2 3223/4885TET2 367/4885

“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.