SCHEMBL6176565

SCHEMBL6176565

CCOC(=O)Cn1ccc2ccc(C#CCc3ccccc3)cc2c1=O

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.49
ALDH1A1 P00352 1/20 0.49
TNF P01375 7/20 0.47
MMP13 P45452 8/20 0.45
SLC22A8 Q8TCC7 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
L3MBTL1 Q9Y468 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
SCHEMBL6704440 0.90 TNF (0.59) KDM4EALDH1A1TNFMMP13SLC22A8
SCHEMBL6180019 0.90 MMP13 (0.51) KDM4EMMP13SLC22A8CYP3A4CYP2C9
SCHEMBL6175431 0.88 TNF (0.64) TNFMMP13
SCHEMBL6179275 0.88 TNF (0.61) TNFMMP13SLC22A8
SCHEMBL6176297 0.87 TNF (0.60) TNFMMP13SLC22A8
SCHEMBL6171522 0.86 MMP13 (0.46) KDM4EMMP13SLC22A8CYP3A4CYP2C9
SCHEMBL6168287 0.83 MMP13 (0.46) KDM4EALDH1A1MMP13SLC22A8
SCHEMBL6182659 0.82 MMP13 (0.49) KDM4ETNFMMP13SLC22A8L3MBTL1
SCHEMBL6704396 0.80 MMP13 (0.42) KDM4ETNFMMP13SLC22A8
SCHEMBL6167249 0.80 MMP13 (0.56) MMP13SLC22A8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1530472-A1 ISOQUINOLINE DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS Warner-Lambert Company LLC (US) 2005-05-18 EP 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 (1 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-20040044000-A1 Isoquinoline derivatives as matrix metalloproteinase inhibitors MMP1, MMP13, MMP9 KDM4E 1326/4885ALDH1A1 1297/4885TNF 118/4885

“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.