SCHEMBL6731016

SCHEMBL6731016

Cc1cccc(CC#Cc2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.46
MAPT P10636 5/20 0.46
NPSR1 Q6W5P4 3/20 0.46
ALOX12 P18054 1/20 0.46
HTT P42858 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
MMP13 P45452 1/20 0.46
SLC22A8 Q8TCC7 1/20 0.46
TP53 P04637 4/20 0.44
RGS4 P49798 1/20 0.41
RGS8 P57771 1/20 0.41
KDM4E B2RXH2 2/20 0.41
GAA P10253 1/20 0.41
MAPK1 P28482 1/20 0.41
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
HPGD P15428 2/20 0.40
TSHR P16473 2/20 0.40
HSD17B10 Q99714 2/20 0.40
USP2 O75604 1/20 0.39

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
SCHEMBL6471037 0.92 MMP13 (0.56) ALDH1A1MAPTNPSR1ALOX12HTT
SCHEMBL6734552 0.91 MMP13 (0.51) ALDH1A1MAPTNPSR1HTTTDP1
SCHEMBL6730586 0.90 MAPT (0.51) ALDH1A1MAPTNPSR1ALOX12HTT
SCHEMBL6724637 0.90 MAPT (0.49) ALDH1A1MAPTNPSR1MMP13SLC22A8
SCHEMBL6526069 0.90 PARG (0.40) ALDH1A1MAPTNPSR1ALOX12HTT
SCHEMBL6732883 0.89 MAPT (0.47) ALDH1A1MAPTHTTMMP13SLC22A8
SCHEMBL6256399 0.89 ALDH1A1 (0.50) ALDH1A1MAPTHTTMMP13SLC22A8
SCHEMBL6470701 0.87 MMP13 (0.44) ALDH1A1MAPTMMP13SLC22A8TP53
SCHEMBL6724551 0.87 ALDH1A1 (0.48) ALDH1A1MAPTMMP13SLC22A8TP53
SCHEMBL6727824 0.87 MMP13 (0.51) ALDH1A1MAPTNPSR1HTTMMP13

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030004172-A1 Fused pyrimidinone matrix metalloproteinase inhibitors HARTER WILLIAM GLEN (US) 2003-01-02 US claimed
US-20040019053-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with celecoxib or valdecoxib ROARK WILLIAM HOWARD (US) 2004-01-29 US disclosed
US-20040019054-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with a selective inhibitor of cyclooxygenase-2 that is not celecoxib or valdecoxib ROARK WILLIAM HOWARD (US) 2004-01-29 US disclosed
US-20030004172-A1 Fused pyrimidinone matrix metalloproteinase inhibitors HARTER WILLIAM GLEN (US) 2003-01-02 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 (3 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-20030004172-A1 Fused pyrimidinone matrix metalloproteinase inhibitors MMP13, MMP3, MMP25 ALDH1A1 812/4885MAPT 4800/4885NPSR1 404/4885
US-20040019053-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with celecoxib or valdecoxib MMP13, MMP11, MMP10 ALDH1A1 1764/4885MAPT 1345/4885NPSR1 4565/4885
US-20040019054-A1 Combination of an allosteric carboxylic inhibitor of matrix metalloproteinase-13 with a selective inhibitor of cyclooxygenase-2 that is not celecoxib or valdecoxib MMP13, MMP11, MMP10 ALDH1A1 878/4885MAPT 1774/4885NPSR1 4544/4885

“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.