SCHEMBL3277724

SCHEMBL3277724

O=[N+]([O-])c1cccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c1

nearest known ligand 0.68

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 4/20 0.68
PTGS2 P35354 8/20 0.59
PDPK1 O15530 2/20 0.57
NPC1 O15118 2/20 0.53
RAB9A P51151 2/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
KDM4E B2RXH2 1/20 0.53
TDP1 Q9NUW8 1/20 0.53
MAPT P10636 2/20 0.52
CYP1A2 P05177 1/20 0.52
CYP3A4 P08684 1/20 0.52
CYP2C9 P11712 1/20 0.52
HPGD P15428 1/20 0.52
CYP2C19 P33261 1/20 0.52
GFER P55789 1/20 0.52
MAPK14 Q16539 1/20 0.48
TP53 P04637 1/20 0.48

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
SCHEMBL3276806 0.87 PTGS1 (0.79) PTGS1PTGS2PDPK1CYP2C9
SCHEMBL29503530 0.87 PTGS1 (0.79) PTGS1PTGS2PDPK1MAPTCYP2C9
SCHEMBL2695601 0.85 PTGS1 (0.80) PTGS1PTGS2PDPK1CYP2C9
SCHEMBL3277751 0.83 PTGS1 (0.49) PTGS1PTGS2NPC1RAB9ASMN1; SMN2
SCHEMBL6451398 0.82 PTGS1 (1.00) PTGS1PTGS2PDPK1NPC1RAB9A
SCHEMBL22289006 0.82 PTGS1 (0.71) PTGS1PTGS2PDPK1CYP3A4CYP2C9
SCHEMBL3473104 0.79 PTGS2 (0.62) PTGS1PTGS2NPC1RAB9ASMN1; SMN2
SCHEMBL3278428 0.79 PTGS1 (0.76) PTGS1PTGS2PDPK1SMN1; SMN2MAPT
SCHEMBL14198874 0.79 PTGS1 (0.76) PTGS1PTGS2PDPK1NPC1RAB9A
SCHEMBL21879554 0.79 PTGS1 (0.70) PTGS1PTGS2PDPK1SMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7700655-B2 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2010-04-20 US disclosed
US-20080090779-A1 ANTIALLERGIC AGENTS INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2008-04-17 US disclosed
US-20070185059-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20070185110-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20060122243-A1 Antiallergic INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-06-08 US disclosed
US-20060111409-A1 Medicament for treatment of diabetes INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-05-25 US disclosed
US-20060100257-A1 Inhibitors against the activation of ap-1 and nfat INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-05-11 US disclosed
US-20060019958-A1 Immunity-related protein kinase inhibitors INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-01-26 US disclosed
EP-1514544-A1 ANTIALLERGIC Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-16 EP disclosed
EP-1512396-A1 INHIBITORS AGAINST THE ACTIVATION OF AP-1 AND NFAT Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-09 EP disclosed
EP-1510210-A1 IMMUNITY-RELATED PROTEIN KINASE INHIBITORS Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-02 EP disclosed
EP-1510207-A1 THERAPEUTIC DRUG FOR DIABETES Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-02 EP 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 (7 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-20060019958-A1 Immunity-related protein kinase inhibitors MAP3K1, MAP3K7, MAP3K8 PTGS1 653/4885PTGS2 1119/4885PDPK1 184/4885
US-20060111409-A1 Medicament for treatment of diabetes XDH, SLC5A1, SLC5A2 PTGS1 658/4885PTGS2 1369/4885PDPK1 4080/4885
US-20080090779-A1 ANTIALLERGIC AGENTS NAT1, EPX, HRH2 PTGS1 89/4885PTGS2 219/4885PDPK1 4171/4885
US-20060122243-A1 Antiallergic EPX, NAT1, HNMT PTGS1 101/4885PTGS2 286/4885PDPK1 4114/4885
US-20060100257-A1 Inhibitors against the activation of ap-1 and nfat NFATC1, AP1G1, ATF1 PTGS1 614/4885PTGS2 1640/4885PDPK1 816/4885
US-20070185110-A1 Antiallergic agents NAT1, EPX, AHR PTGS1 113/4885PTGS2 246/4885PDPK1 4198/4885
US-20070185059-A1 Antiallergic agents NAT1, EPX, AHR PTGS1 117/4885PTGS2 271/4885PDPK1 4194/4885

“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.