SCHEMBL4587381

SCHEMBL4587381

O=C(O)c1ccc(F)c(C[N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.46
MRGPRX4 Q96LA9 1/20 0.46
POLB P06746 1/20 0.44
HCAR3 P49019 5/20 0.43
TSHR P16473 2/20 0.42
LMNA P02545 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
TP53 P04637 1/20 0.41
ALDH1A1 P00352 1/20 0.40
MAPK1 P28482 1/20 0.40
HTT P42858 1/20 0.40
RAB9A P51151 1/20 0.40
APEX1 P27695 1/20 0.40
SRD5A2 P31213 1/20 0.39

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
SCHEMBL27688707 0.87 CASP6 (0.46) CASP6HCAR3TSHRLMNATDP1
SCHEMBL27502068 0.84 CASP6 (0.50) CASP6POLBHCAR3TSHRLMNA
SCHEMBL27826347 0.84 MRGPRX4 (0.44) CASP6MRGPRX4POLBHCAR3TSHR
SCHEMBL16369681 0.81 KDM4E (0.50) CASP6POLBHCAR3TSHRLMNA
SCHEMBL27751980 0.81 POLB (0.50) CASP6POLBHCAR3TSHRLMNA
SCHEMBL1538816 0.80 LMNA (0.58) CASP6POLBHCAR3TSHRLMNA
SCHEMBL10487799 0.80 TSHR (0.52) CASP6MRGPRX4POLBHCAR3TSHR
SCHEMBL27313061 0.80 TSHR (0.58) CASP6MRGPRX4POLBHCAR3TSHR
SCHEMBL27703640 0.80 CASP6 (0.46) CASP6POLBHCAR3TSHRLMNA
SCHEMBL27751981 0.79 ALDH1A1 (0.47) CASP6HCAR3LMNATDP1TP53

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
CN-100484935-C benzimidazole derivatives as factor Xa inhibitors SANOFI AVENTIS DEUTSCHLAND (DE) 2009-05-06 CN disclosed
US-20080312215-A1 Substituted [1,4]-diazepanes as CXCR3 antagonists and their use in the treatment of inflammatory disorders PHARMACOPEIA DRUG DISCOVERY, INC. (US) 2008-12-18 US disclosed
CN-101139346-A Benzimidazole-derivatives as factor Xa inhibitors SANOFI AVENTIS DEUTSCHLAND (DE) 2008-03-12 CN disclosed
WO-2007002742-A1 SUBSTITUTED [1,4]-DIAZEPANES AS CXCR3 ANTAGONISTS AND THEIR USE IN THE TREATMENT OF INFLAMMATORY DISORDERS PHARMACOPEIA, INC. (US) 2007-01-04 WO disclosed
CN-1791598-A benzimidazole derivatives as factor Xa inhibitors SANOFI AVENTIS DEUTSCHLAND (DE) 2006-06-21 CN 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-20080312215-A1 Substituted [1,4]-diazepanes as CXCR3 antagonists and their use in the treatment of inflammatory disorders CXCR3, CXCR1, CX3CR1 CASP6 3467/4885MRGPRX4 48/4885POLB 4213/4885

“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.