SCHEMBL4673175

SCHEMBL4673175

O=C(C=C(O)c1nn[nH]n1)c1cccn1Cc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.44
CA1 P00915 2/20 0.44
CA2 P00918 2/20 0.44
CA9 Q16790 2/20 0.44
CES1 P23141 1/20 0.42
NCEH1 Q6PIU2 1/20 0.42
CNR2 P34972 3/20 0.40
KDM4E B2RXH2 2/20 0.38
EGLN1 Q9GZT9 1/20 0.37
ADRA1D P25100 1/20 0.36
LMNA P02545 2/20 0.36
ALDH1A1 P00352 1/20 0.36
POLB P06746 1/20 0.36
ERCC5 P28715 1/20 0.36
FEN1 P39748 1/20 0.36
SCN3A Q9NY46 1/20 0.35
BRD4 O60885 1/20 0.35
BRD2 P25440 1/20 0.35
BRD3 Q15059 1/20 0.35
BRDT Q58F21 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
SCHEMBL4679614 0.92 CA12 (0.41) CA12CA1CA2CA9CES1
SCHEMBL4671562 0.92 CA12 (0.55) CA12CA1CA2CA9CES1
SCHEMBL4671177 0.91 CA12 (0.43) CA12CA1CA2CA9CES1
SCHEMBL4677357 0.91 CNR2 (0.43) CA12CA1CA2CA9CES1
SCHEMBL4679403 0.89 CA12 (0.42) CA12CA1CA2CA9CES1
SCHEMBL4678409 0.88 CA12 (0.44) CA12CA1CA2CA9KDM4E
SCHEMBL4676065 0.88 CA12 (0.43) CA12CA1CA2CA9CES1
SCHEMBL4675201 0.86 HDAC3 (0.40) CA12CA1CA2CA9CES1
SCHEMBL4675572 0.86 ALDH1A1 (0.39) CA12CA1CA2CA9CES1
SCHEMBL4671888 0.82 CES1 (0.44) CES1NCEH1ERCC5FEN1

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-1142872-B1 AROMATIC HETEROCYCLE COMPOUNDS HAVING HIV INTEGRASE INHIBITING ACTIVITIES SHIONOGI & CO (JP) 2008-10-15 EP disclosed
US-7098201-B2 Heteroaromatic derivatives having an inhibitory activity against HIV integrase SHIONOGI & CO., LTD. (JP) 2006-08-29 US disclosed
US-20040002485-A1 Heteroaromatic derivatives having an inhibitory activity against HIV integrase FUJISHITA TOSHIO (JP) 2004-01-01 US disclosed
US-6620841-B1 Furan or benzofuran derivatives substituted with triazole; acquired immunodeficiency syndrome (AIDS) SHIONOGI & CO., LTD. (JP) 2003-09-16 US disclosed
CN-1335834-A Aromatic heterocyclic compounds having HIV integrase inhibitory activity SHIONOGI & CO (JP) 2002-02-13 CN disclosed
EP-1142872-A1 AROMATIC HETEROCYCLE COMPOUNDS HAVING HIV INTEGRASE INHIBITING ACTIVITIES SHIONOGI & CO., LTD. (JP) 2001-10-10 EP 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-20040002485-A1 Heteroaromatic derivatives having an inhibitory activity against HIV integrase RCOR1, BCOR, CYP8B1 CA12 4245/4885CA1 3590/4885CA2 2384/4885

“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.