SCHEMBL13516656

SCHEMBL13516656

CC(=O)C(C#N)Cc1ccccn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPRA P18433 1/20 0.51
FDPS P14324 1/20 0.47
CYP1A2 P05177 3/20 0.45
ALDH1A1 P00352 3/20 0.45
TSHR P16473 2/20 0.45
MAPK1 P28482 1/20 0.44
SMN1; SMN2 Q16637 3/20 0.43
MEN1 O00255 1/20 0.43
GAA P10253 1/20 0.43
KMT2A Q03164 1/20 0.43
DPP4 P27487 1/20 0.43
MAPT P10636 2/20 0.42
CYP2D6 P10635 1/20 0.42
GRIN2D O15399 1/20 0.41
GRIN3B O60391 1/20 0.41
GRIN1 Q05586 1/20 0.41
GRIN2A Q12879 1/20 0.41
GRIN2B Q13224 1/20 0.41
GRIN2C Q14957 1/20 0.41
GRIN3A Q8TCU5 1/20 0.41

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
SCHEMBL12556987 0.80 MAPK14 (0.35) PTPRAMAPK1SMN1; SMN2MEN1GAA
SCHEMBL18473826 0.77 DPP4 (0.48) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL20565432 0.77 PTPRA (0.57) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL23732839 0.77 PTPRA (0.57) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL26945300 0.77 PTPRA (0.57) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL21223817 0.76 NPSR1 (0.35) ALDH1A1TSHRMAPK1
SCHEMBL10985871 0.76 PTPRA (0.65) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL12665824 0.76 PTPRA (0.56) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL16131656 0.76 PTPRA (0.56) PTPRAFDPSCYP1A2ALDH1A1TSHR
SCHEMBL26426462 0.76 PTPRA (0.56) PTPRAFDPSCYP1A2ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10953012-B2 Heterocyclic compounds for the inhibition of pask BIOENERGENIX LLC (US) 2021-03-23 US disclosed
US-10953012-B2 Heterocyclic compounds for the inhibition of pask BIOENERGENIX LLC (US) 2021-03-23 US disclosed
WO-2012149157-A2 HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK BIOENERGENIX (US) 2012-11-01 WO disclosed
WO-2012149157-A2 HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK BIOENERGENIX (US) 2012-11-01 WO disclosed
US-20120277224-A1 HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK BIOENERGENIX (US) 2012-11-01 US disclosed
US-20120277224-A1 HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK BIOENERGENIX (US) 2012-11-01 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 (2 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-20120277224-A1 HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK PASK, PDXK, PANK2 PTPRA 2896/4885FDPS 1606/4885CYP1A2 4287/4885
US-10953012-B2 Heterocyclic compounds for the inhibition of pask PASK, PDXK, PANK2 PTPRA 2896/4885FDPS 1606/4885CYP1A2 4287/4885

“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.