SCHEMBL4672787

SCHEMBL4672787

O=C(C=C(O)c1nn[nH]n1)c1cnn(Cc2ccccn2)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CREBBP Q92793 1/20 0.41
ERCC5 P28715 2/20 0.36
HDAC1 Q13547 2/20 0.35
KDM4E B2RXH2 3/20 0.35
ALDH1A1 P00352 2/20 0.35
MAPT P10636 1/20 0.35
TSHR P16473 1/20 0.35
MAPK1 P28482 1/20 0.35
RPS6KA3 P51812 1/20 0.34
KDM4C Q9H3R0 1/20 0.34
SLC40A1 Q9NP59 2/20 0.34
FEN1 P39748 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34

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
SCHEMBL4674490 0.86 KLKB1 (0.43) CREBBPERCC5ALDH1A1FEN1HDAC3
SCHEMBL4676341 0.85 CREBBP (0.41) CREBBPERCC5HDAC1KDM4EALDH1A1
SCHEMBL4672087 0.83 KDM4C (0.39) ERCC5HDAC1KDM4EALDH1A1MAPT
SCHEMBL4673744 0.82 KLKB1 (0.38) ERCC5KDM4EALDH1A1TSHRCES1
SCHEMBL4670984 0.82 ALDH1A1 (0.46) ERCC5HDAC1KDM4EALDH1A1MAPT
SCHEMBL7213110 0.82 CREBBP (0.41) CREBBPERCC5HDAC1KDM4EALDH1A1
SCHEMBL4679063 0.82 MARS1 (0.39) ERCC5HDAC1KDM4EALDH1A1MAPT
SCHEMBL4676739 0.81 HDAC1 (0.34) ERCC5HDAC1KDM4EALDH1A1MAPT
SCHEMBL4676019 0.81 KLKB1 (0.40) KDM4EALDH1A1MAPT
SCHEMBL4672419 0.80 KDM4E (0.39) ERCC5HDAC1KDM4EALDH1A1MAPT

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 CREBBP 3384/4885ERCC5 2718/4885HDAC1 250/4885

“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.