SCHEMBL3969004

SCHEMBL3969004

[O]Cc1cccc2[nH]c(C3CCC3)nc12

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 17/20 0.49
PARP2 Q9UGN5 3/20 0.44
ALDH1A1 P00352 1/20 0.43
POLB P06746 1/20 0.43
MAPT P10636 1/20 0.43
HPGD P15428 1/20 0.43
TSHR P16473 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
SCHEMBL3969651 0.94 PARP1 (0.49) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL3970640 0.77 PARP1 (0.49) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL3969839 0.73 PARP1 (0.46) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL22982110 0.71 PKN1 (0.51) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL4191637 0.71 PARP1 (0.53) PARP1ALDH1A1POLB
SCHEMBL7260713 0.71 NPC1 (0.46) PARP1ALDH1A1
SCHEMBL29412037 0.70 PARP1 (0.80) PARP1PARP2
SCHEMBL3976724 0.70 ALDH1A1 (0.53) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL1917414 0.70 ALDH1A1 (0.53) PARP1PARP2ALDH1A1POLBMAPT
SCHEMBL31047345 0.70 POLB (0.53) PARP1PARP2ALDH1A1POLBMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7595317-B2 Barbituric acid derivatives as inhibitors of TNF-α converting enzyme (TACE) and/or matrix metalloproteinases BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-29 US disclosed
US-7294624-B2 Osteoporosis; antiarthritic agents BRISTOL MYERS SQUIBB COMPANY (US) 2007-11-13 US disclosed
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES DUAN JINGWU 2007-07-19 US disclosed
WO-2003053941-A2 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-ALPHA CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 WO disclosed
WO-2003040103-A1 β-SULFONE DERIVATIVES AS INHIBITORS OF MATRIX METALLOPROTEINASES AND/OR TNF-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2003-05-15 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-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES TNF, MMP9, MMP3 PARP1 399/4885PARP2 1235/4885ALDH1A1 839/4885

“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.