SCHEMBL4677407

SCHEMBL4677407

O=C(C=C(O)c1nc[nH]n1)c1cc(Cc2ccncc2)cs1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.35
NPSR1 Q6W5P4 1/20 0.35
CYP1A2 P05177 1/20 0.31
POLB P06746 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
KDM4E B2RXH2 1/20 0.31
MAPK1 P28482 1/20 0.31
HSD17B10 Q99714 1/20 0.31
LMNA P02545 1/20 0.31
HDAC1 Q13547 1/20 0.30
HDAC6 Q9UBN7 1/20 0.30
DAO P14920 1/20 0.30

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
SCHEMBL4671867 0.91 DAO (0.39) MAPTNPSR1MAPK1LMNAHDAC1
SCHEMBL4673249 0.88 LMNA (0.35) MAPTNPSR1KDM4EMAPK1LMNA
SCHEMBL4678629 0.88 MAPT (0.35) MAPTNPSR1
SCHEMBL4673524 0.88 MAPT (0.37) MAPTNPSR1CYP1A2POLBCYP3A4
SCHEMBL4671418 0.86 MAPT (0.41) MAPTNPSR1LMNA
SCHEMBL4674074 0.86 MAPT (0.36) MAPTNPSR1CYP1A2POLBCYP3A4
SCHEMBL4675130 0.84 POLB (0.33) MAPTNPSR1CYP1A2POLBCYP2D6
SCHEMBL4676758 0.83 HCAR2 (0.39) MAPTNPSR1POLBLMNADAO
SCHEMBL4671549 0.83 MAPT (0.35) MAPTNPSR1HDAC1HDAC6DAO
SCHEMBL4670904 0.82 PARP1 (0.35) DAO

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-6645956-B1 1-(5-(4-fluorobenzyl)furan-2-yl)-3-hydroxy-3-(1H-1,2,4-triazol-3 -yl)-propenone; viricides; AIDS treatment SHIONOGI & CO., LTD. (JP) 2003-11-11 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
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 MAPT 205/4885NPSR1 937/4885CYP1A2 61/4885

“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.