SCHEMBL4444228

SCHEMBL4444228

CC(C)(C)OC(=O)c1cccc(C#N)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.51
SLC7A5 Q01650 1/20 0.48
GABRA1 P14867 1/20 0.46
GABRG2 P18507 1/20 0.46
GABRB3 P28472 1/20 0.46
GABRA3 P34903 1/20 0.46
GABRA2 P47869 1/20 0.46
GRM5 P41594 1/20 0.45
TYMS P04818 1/20 0.44
VNN1 O95497 1/20 0.44
P4HB P07237 1/20 0.43
PDK1 Q15118 1/20 0.43
PDK2 Q15119 1/20 0.43
PDK3 Q15120 1/20 0.43
PDK4 Q16654 1/20 0.43
MRGPRX4 Q96LA9 1/20 0.41
STAT3 P40763 1/20 0.40
CLK1 P49759 1/20 0.40
DYRK1A Q13627 1/20 0.40
DYRK1B Q9Y463 1/20 0.40

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
SCHEMBL30807353 1.00 GSK3B (0.51) GSK3BSLC7A5GABRA1GABRG2GABRB3
Benzonitrile SCHEMBL2033796 0.85 TSHR (0.50) SLC7A5GABRA1GABRG2GABRB3GABRA3
SCHEMBL3682063 0.85 SLC7A5 (0.49) GSK3BSLC7A5GABRA1GABRG2GABRB3
SCHEMBL2293576 0.84 GSK3B (0.49) GSK3BGRM5VNN1P4HBPDK1
Water SCHEMBL28897664 0.84 SLC7A5 (0.56) SLC7A5GABRA1GABRG2GABRB3GABRA3
SCHEMBL2766199 0.84 SLC7A5 (0.48) SLC7A5GABRA1GABRG2GABRB3GABRA3
SCHEMBL110296 0.82 SLC7A5 (0.58) SLC7A5GABRA1GABRG2GABRB3GABRA3
SCHEMBL14966979 0.82 PRSS1 (0.47) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL60040 0.81 MRGPRX4 (0.56) GSK3BGRM5P4HBMRGPRX4GPR139
SCHEMBL30444713 0.81 MRGPRX4 (0.56) GSK3BGRM5P4HBMRGPRX4GPR139

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 18 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20260062407-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER UNIV WAKE FOREST HEALTH SCIENCES (US) 2026-03-05 US disclosed
US-20250381278-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER UNIV WAKE FOREST HEALTH SCIENCES (US) 2025-12-18 US disclosed
US-20250011316-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER WAKE FOREST UNIVERSITY HEALTH SCIENCES 2025-01-09 US disclosed
WO-2024044744-A2 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER WAKE FOREST UNIVERSITY HEALTH SCIENCES (US) 2024-02-29 WO disclosed
US-20160229818-A1 Compounds for Nonsense Suppression, and Methods for Their Use PTC THERAPEUTICS, INC. (US) 2016-08-11 US disclosed
US-9315467-B2 Compounds for nonsense suppression, and methods for their use PTC THERAPEUTICS, INC. (US) 2016-04-19 US disclosed
US-7652047-B2 Phenylamino isothiazole carboxamidines as MEK inhibitors ARDEA BIOSCIENCES, INC. (US) 2010-01-26 US disclosed
US-7507830-B2 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles PHARMACORE, INC. (US) 2009-03-24 US disclosed
US-20080306063-A1 PHENYLAMINO ISOTHIAZOLE CARBOXAMIDINES AS MEK INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2008-12-11 US disclosed
US-7429667-B2 Phenylamino isothiazole carboxamidines as MEK inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-09-30 US disclosed
US-20080119473-A1 Compounds for Nonsense Suppression, and Methods for Their Use PTC THERAPEUTICS, INC. 2008-05-22 US disclosed
EP-1799212-A2 COMPOUNDS FOR NONSENSE SUPPRESSION, AND METHODS FOR THEIR USE PTC Therapeutics, Inc. (US) 2007-06-27 EP disclosed
WO-2006044505-A2 COMPOUNDS FOR NONSENSE SUPPRESSION, AND METHODS FOR THEIR USE PTC THERAPEUTICS, INC. (US) 2006-04-27 WO disclosed
US-6962999-B2 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles PHARMACORE, INC. (US) 2005-11-08 US disclosed
US-20050124808-A1 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles DSM I.P. ASSETS B.V. (NL) 2005-06-09 US disclosed
US-20030100760-A1 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles DSM N.V. (NL) 2003-05-29 US disclosed
EP-1279656-A2 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles DSM N.V. (NL) 2003-01-29 EP disclosed
WO-1993021181-A1 AZACYCLIC COMPOUNDS MERCK SHARP & DOHME LIMITED (GB) 1993-10-28 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 (8 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-20080306063-A1 PHENYLAMINO ISOTHIAZOLE CARBOXAMIDINES AS MEK INHIBITORS BRAF, MAP4K2, MAP3K4 GSK3B 321/4885SLC7A5 2580/4885GABRA1 4091/4885
US-20080119473-A1 Compounds for Nonsense Suppression, and Methods for Their Use NSUN2, UPF1, NSUN3 GSK3B 3468/4885SLC7A5 2878/4885GABRA1 3007/4885
US-20260062407-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER PRDX1, PRDX3, PRDX2 GSK3B 2868/4885SLC7A5 2309/4885GABRA1 3756/4885
US-20030100760-A1 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles AHR, PAH, DDT GSK3B 4214/4885SLC7A5 1462/4885GABRA1 1992/4885
US-20250011316-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER PRDX1, PRDX2, PRDX6 GSK3B 1584/4885SLC7A5 3569/4885GABRA1 3862/4885
US-20160229818-A1 Compounds for Nonsense Suppression, and Methods for Their Use NSUN2, UPF1, NSUN3 GSK3B 3468/4885SLC7A5 2878/4885GABRA1 3007/4885
US-20050124808-A1 Process for preparing unsymmetrical biaryls and alkylated aromatic compounds from arylnitriles AHR, PAH, DDT GSK3B 4214/4885SLC7A5 1462/4885GABRA1 1992/4885
US-20250381278-A1 PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER PRDX1, PRDX2, PRDX6 GSK3B 1624/4885SLC7A5 3576/4885GABRA1 3956/4885

“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.