SCHEMBL4040855

SCHEMBL4040855

O=C(O)c1cccc2[nH]c(C34CCCN(CC3)C4)nc12

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 19/20 0.49
KDM4E B2RXH2 1/20 0.43
HPGD P15428 1/20 0.43
PARP2 Q9UGN5 2/20 0.43
TNKS O95271 1/20 0.43
PARP14 Q460N5 1/20 0.43
PARP10 Q53GL7 1/20 0.43
PARP12 Q9H0J9 1/20 0.43
TNKS2 Q9H2K2 1/20 0.43
PARP4 Q9UKK3 1/20 0.43
PARP3 Q9Y6F1 1/20 0.43

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
SCHEMBL4197972 0.90 PARP1 (0.62) PARP1PARP2TNKSPARP14PARP10
SCHEMBL4193672 0.87 PARP1 (0.64) PARP1PARP2TNKSPARP14PARP10
SCHEMBL4188091 0.85 PARP1 (0.65) PARP1PARP2TNKSPARP14PARP10
SCHEMBL4188944 0.77 PARP1 (0.68) PARP1PARP2TNKSPARP14PARP10
SCHEMBL20934949 0.71 PARP1 (0.80) PARP1PARP2TNKSPARP14PARP10
SCHEMBL8952887 0.68 KDM4E (0.62) PARP1KDM4EHPGD
SCHEMBL21643665 0.68 PARP1 (0.53) PARP1
SCHEMBL21643633 0.68 PARP1 (0.53) PARP1
SCHEMBL9725333 0.67 DHODH (0.77) PARP1KDM4EHPGD
SCHEMBL11889787 0.67 PARP1 (0.77) PARP1PARP2TNKSPARP14PARP10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP claimed
US-20060100431-A1 Biologically active compounds AMURA THERAPEUTICS LIMITED (GB) 2006-05-11 US claimed
WO-2009029375-A1 NOVEL INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP) LEAD THERAPEUTICS, INC. (US) 2009-03-05 WO disclosed
US-20090062268-A1 NOVEL INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP) LEAD THERAPEUTICS, INC. (US) 2009-03-05 US disclosed
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP disclosed
US-20060100431-A1 Biologically active compounds AMURA THERAPEUTICS LIMITED (GB) 2006-05-11 US disclosed
EP-1546150-A1 BIOLOGICALLY ACTIVE COMPOUNDS Amura Therapeutics Limited (GB) 2005-06-29 EP disclosed
WO-2004007501-A1 BIOLOGICALLY ACTIVE COMPOUNDS AMURA THERAPEUTICS LIMITED (GB) 2004-01-22 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-20060100431-A1 Biologically active compounds SOST, CTSK, CTSS PARP1 4400/4885KDM4E 3911/4885HPGD 1402/4885
US-20090062268-A1 NOVEL INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP) PARP1, PARP11, PARP2 PARP1 1/4885KDM4E 1849/4885HPGD 535/4885

“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.