SCHEMBL4901008

SCHEMBL4901008

C[S+]([O-])c1nc(-c2cccc([N+](=O)[O-])c2)c2c(N)c(C(N)=O)sc2n1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BRAF P15056 15/20 0.46
PDE4A P27815 7/20 0.46
PDE4B Q07343 7/20 0.46
PDE4C Q08493 7/20 0.46
PDE4D Q08499 7/20 0.46
IKBKB O14920 1/20 0.44
EEF2K O00418 1/20 0.42
LIMK1 P53667 2/20 0.41
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
HTT P42858 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MYC P01106 1/20 0.40
WDR5 P61964 1/20 0.40

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
SCHEMBL2135726 0.85 BRAF (0.53) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL4906981 0.83 LHCGR (0.56) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL4908972 0.83 BRAF (0.46) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL4907171 0.80 BRAF (0.71) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL4908854 0.80 BRAF (0.61) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL4907838 0.79 BRAF (0.76) BRAFPDE4APDE4BPDE4CPDE4D
SCHEMBL2134327 0.77 IKBKB (0.47) IKBKBEEF2KLIMK1
SCHEMBL5043443 0.76 MAPT (0.47) PDE4APDE4BPDE4CPDE4DKDM4E
SCHEMBL5043447 0.76 MAPT (0.47) PDE4APDE4BPDE4CPDE4DKDM4E
SCHEMBL14285233 0.76 LHCGR (0.56) KDM4EALDH1A1MAPTMYCWDR5

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
EP-1984377-A2 INHIBITORS OF TNF ALPHA , PDE4 AND B-RAF, COMPOSITIONS THEREOF AND METHODS OF USE THEREWITH Signal Pharmaceuticals LLC (US) 2008-10-29 EP disclosed
US-20080004271-A1 Inhibitors of TNFalpha, PDE4 and B-RAF, compositions thereof and methods of use therewith MCKENNA JEFFREY M 2008-01-03 US disclosed
WO-2007084560-A2 INHIBITORS OF TNFα, PDE4 AND B-RAF, COMPOSITIONS THEREOF AND METHODS OF USE THEREWITH SIGNAL PHARMACEUTICALS, LLC (US) 2007-07-26 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-20080004271-A1 Inhibitors of TNFalpha, PDE4 and B-RAF, compositions thereof and methods of use therewith PDE4A, PDE4B, BRAF BRAF 3/4885PDE4A 1/4885PDE4B 2/4885

“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.