SCHEMBL3969739

SCHEMBL3969739

Nc1ccc(C2CC(c3ccccn3)=NO2)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.39
CA9 Q16790 1/20 0.39
RET P07949 1/20 0.38
PTPN1 P18031 4/20 0.37
KDM4E B2RXH2 4/20 0.36
LMNA P02545 1/20 0.36
CYP1A2 P05177 1/20 0.36
POLB P06746 1/20 0.36
CCR1 P32246 1/20 0.36
CCR5 P51681 1/20 0.36
CCR8 P51685 1/20 0.36
METAP1 P53582 1/20 0.36
BLM P54132 1/20 0.36
HIF1A Q16665 1/20 0.36
DOHH Q9BU89 1/20 0.36
P4HTM Q9NXG6 1/20 0.36
NPC1 O15118 3/20 0.36
RAB9A P51151 3/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36

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 0.88 PTPN1 (0.46) CA12CA9RETPTPN1KDM4E
SCHEMBL3969735 0.86 CA12 (0.39) CA12CA9RETPTPN1KDM4E
SCHEMBL12922851 0.85 PTPN1 (0.41) CA12CA9RETPTPN1KDM4E
SCHEMBL3972723 0.84 CA12 (0.40) CA12CA9RETPTPN1KDM4E
SCHEMBL3967754 0.82 CA12 (0.39) CA12CA9PTPN1KDM4ELMNA
SCHEMBL3967752 0.82 CA12 (0.39) CA12CA9PTPN1KDM4ELMNA
SCHEMBL12922849 0.80 S1PR1 (0.47) CA12CA9PTPN1KDM4ELMNA
SCHEMBL3968913 0.79 ATM (0.46) RETPTPN1KDM4ELMNATDP1
SCHEMBL12922858 0.79 CYP2A6 (0.44) CA12CA9PTPN1NPC1RAB9A
SCHEMBL3972689 0.77 S1PR1 (0.54) PTPN1NPC1RAB9AMAPTS1PR1

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 2 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

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 122/4885RET 3676/4885

“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.