SCHEMBL5697248

SCHEMBL5697248

N#Cc1cccc(C(=O)N2C=Cc3ccc(C#CCc4ccccc4)cc3C2)c1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 4/20 0.39
NAMPT P43490 3/20 0.37
MRGPRX4 Q96LA9 2/20 0.37
VNN1 O95497 2/20 0.37
FFAR1 O14842 1/20 0.36
ACACB O00763 1/20 0.36
AKR1C3 P42330 2/20 0.36
AKR1C1 Q04828 1/20 0.36
MMP13 P45452 1/20 0.36
GSK3B P49841 1/20 0.36
ALDH1A1 P00352 1/20 0.35
HTT P42858 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
HAO1 Q9UJM8 1/20 0.35

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
SCHEMBL6248270 0.85 VNN1 (0.41) GRM5NAMPTVNN1
SCHEMBL5697161 0.85 MMP13 (0.43) GRM5FFAR1ACACBMMP13HAO1
SCHEMBL5697064 0.85 MMP13 (0.42) MRGPRX4ACACBMMP13ALDH1A1
SCHEMBL5697179 0.81 MMP13 (0.47) NAMPTFFAR1MMP13
SCHEMBL5697123 0.80 MMP13 (0.42) MMP13
SCHEMBL6178079 0.79 GSK3B (0.41) GRM5NAMPTAKR1C3AKR1C1GSK3B
SCHEMBL5697146 0.79 MMP13 (0.38) GRM5FFAR1MMP13HAO1
SCHEMBL6177772 0.77 HTT (0.43) MMP13ALDH1A1HTT
SCHEMBL6176363 0.73 MMP13 (0.33) NAMPTFFAR1MMP13HAO1
SCHEMBL6181623 0.73 CD274 (0.49) ACACBALDH1A1

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
EP-1680125-A1 COMBINATION OF AN ALLOSTERIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 AND A LIGAND TO AN ALPHA-2-DELTA RECEPTOR Warner-Lambert Company LLC (US) 2006-07-19 EP disclosed
EP-1530472-A1 ISOQUINOLINE DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS Warner-Lambert Company LLC (US) 2005-05-18 EP disclosed
WO-2005002585-A1 COMBINATION OF AN ALLOSTERIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 AND A LIGAND TO AN ALPHA-2-DELTA RECEPTOR WARNER-LAMBERT COMPANY LLC (US) 2005-01-13 WO disclosed
US-20050004177-A1 Combination of an allosteric inhibitor of matrix metalloproteinase-13 and a ligand to an alpha-2-delta receptor WARNER-LAMBERT COMPANY LLC 2005-01-06 US disclosed
US-20040044000-A1 Isoquinoline derivatives as matrix metalloproteinase inhibitors BUNKER AMY MAE (US) 2004-03-04 US disclosed
WO-2004014379-A1 ISOQUINOLINE DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS WARNER-LAMBERT COMPANY LLC (US) 2004-02-19 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 (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-20050004177-A1 Combination of an allosteric inhibitor of matrix metalloproteinase-13 and a ligand to an alpha-2-delta receptor MMP13, MMP10, MMP11 GRM5 500/4885NAMPT 1421/4885MRGPRX4 1285/4885
US-20040044000-A1 Isoquinoline derivatives as matrix metalloproteinase inhibitors MMP1, MMP13, MMP9 GRM5 1149/4885NAMPT 1755/4885MRGPRX4 1375/4885

“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.