SCHEMBL3974683

SCHEMBL3974683

[CH2]c1cccc2[nH]c(C(F)F)nc12

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.53
ALDH1A1 P00352 2/20 0.53
PARP1 P09874 9/20 0.38
IDO1 P14902 1/20 0.33
GAA P10253 3/20 0.33
MEN1 O00255 1/20 0.33
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
MGAM O43451 2/20 0.31
SI P14410 2/20 0.31
MGAM2 Q2M2H8 2/20 0.31
HPGD P15428 2/20 0.30
KDM4E B2RXH2 1/20 0.30
HSD17B10 Q99714 1/20 0.30
PSMB8 P28062 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
SCHEMBL6489669 0.82 HSD17B10 (0.47) ALDH1A1PARP1HPGDKDM4EHSD17B10
SCHEMBL8601642 0.79 MAPT (0.54) POLBALDH1A1PARP1IDO1GAA
SCHEMBL3969749 0.78 ALDH1A1 (0.49) POLBALDH1A1PARP1IDO1GAA
SCHEMBL13673378 0.75 POLB (0.49) POLBALDH1A1PARP1IDO1GAA
SCHEMBL477289 0.75 ALDH1A1 (0.50) POLBALDH1A1PARP1MEN1MAPT
SCHEMBL13154906 0.75 ALDH1A1 (0.49) POLBALDH1A1PARP1GAAMEN1
SCHEMBL12452478 0.75 ALDH1A1 (0.49) POLBALDH1A1PARP1MAPTKMT2A
SCHEMBL31157033 0.75 ALDH1A1 (0.50) POLBALDH1A1PARP1MEN1MAPT
SCHEMBL3968193 0.75 ALDH1A1 (0.49) POLBALDH1A1PARP1GAAHPGD
SCHEMBL2789377 0.73 KDM4E (0.60) POLBALDH1A1PARP1HPGDKDM4E

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 POLB 1914/4885ALDH1A1 839/4885PARP1 399/4885

“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.