SCHEMBL3967752

SCHEMBL3967752

O=[C]c1ccc(C2CC(c3ccccn3)=NO2)cc1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.39
CA9 Q16790 1/20 0.39
FAAH O00519 8/20 0.36
PTPN1 P18031 4/20 0.35
S1PR1 P21453 2/20 0.35
PRKCZ Q05513 1/20 0.34
KDM4E B2RXH2 1/20 0.33
LMNA P02545 1/20 0.33
CYP1A2 P05177 1/20 0.33
POLB P06746 1/20 0.33
CCR1 P32246 1/20 0.33
CCR5 P51681 1/20 0.33
CCR8 P51685 1/20 0.33
METAP1 P53582 1/20 0.33
BLM P54132 1/20 0.33
HIF1A Q16665 1/20 0.33
DOHH Q9BU89 1/20 0.33
P4HTM Q9NXG6 1/20 0.33
TSHR P16473 1/20 0.33

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
SCHEMBL12922862 0.84 PTPN1 (0.46) CA12CA9FAAHPTPN1KDM4E
SCHEMBL3969739 0.82 CA12 (0.39) CA12CA9PTPN1S1PR1KDM4E
SCHEMBL3969735 0.82 CA12 (0.39) CA12CA9FAAHPTPN1S1PR1
SCHEMBL12922851 0.82 PTPN1 (0.41) CA12CA9FAAHPTPN1S1PR1
SCHEMBL3967754 0.82 CA12 (0.39) CA12CA9FAAHPTPN1S1PR1
SCHEMBL3972723 0.81 CA12 (0.40) CA12CA9FAAHPTPN1S1PR1
SCHEMBL3970157 0.81 CA1 (0.43) PTPN1S1PR1
SCHEMBL3975059 0.79 S1PR1 (0.53) PTPN1S1PR1LMNACYP1A2
SCHEMBL12922849 0.77 S1PR1 (0.47) CA12CA9PTPN1S1PR1KDM4E
SCHEMBL3969046 0.77 MAOB (0.42) PTPN1S1PR1

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 3 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-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

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 CA12 439/4885CA9 122/4885FAAH 741/4885

“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.