SCHEMBL3968508

SCHEMBL3968508

[O]Cc1cccc2[nH]c(C(F)(F)F)nc12

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 4/20 0.58
KMT2A Q03164 4/20 0.58
GAA P10253 3/20 0.58
MAPT P10636 2/20 0.58
POLB P06746 1/20 0.58
TDP1 Q9NUW8 1/20 0.58
L3MBTL1 Q9Y468 1/20 0.58
KDM4E B2RXH2 2/20 0.57
HPGD P15428 2/20 0.57
PARP1 P09874 2/20 0.56
GNRHR P30968 3/20 0.55
NPSR1 Q6W5P4 2/20 0.49
DRD4 P21917 3/20 0.46
DRD3 P35462 3/20 0.46
DRD2 P14416 2/20 0.45
ALDH1A1 P00352 1/20 0.44
HTR1A P08908 1/20 0.42
HTR1D P28221 1/20 0.42
HTR1B P28222 1/20 0.42
TRPV1 Q8NER1 1/20 0.41

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
SCHEMBL3968217 0.88 KDM4E (0.44) MEN1KMT2AGAAMAPTPOLB
SCHEMBL21947205 0.87 MEN1 (0.58) MEN1KMT2AGAAMAPTPOLB
SCHEMBL3970499 0.84 PARP1 (0.44) MEN1KMT2AGAAMAPTPOLB
SCHEMBL21894108 0.78 MEN1 (0.63) MEN1KMT2AGAAMAPTPOLB
SCHEMBL8562789 0.77 KDM4E (0.56) MEN1KMT2AGAAMAPTPOLB
SCHEMBL3973661 0.75 GRIN2B (0.36) MEN1KMT2AGAAPARP1GNRHR
SCHEMBL7260713 0.75 NPC1 (0.46) GAATDP1PARP1GNRHRALDH1A1
SCHEMBL1663645 0.75 MEN1 (0.97) MEN1KMT2AGAAMAPTPOLB
SCHEMBL4191637 0.75 PARP1 (0.53) MEN1KMT2APOLBTDP1KDM4E
SCHEMBL3968268 0.75 MEN1 (0.63) MEN1KMT2AGAAMAPTPOLB

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 MEN1 2102/4885KMT2A 3445/4885GAA 62/4885

“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.