SCHEMBL2768872

SCHEMBL2768872

COC[C@H]1CCCN1NS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 2/20 0.36
CASP3 P42574 5/20 0.35
CASP7 P55210 4/20 0.35
NPBWR1 P48145 1/20 0.35
MCHR1 Q99705 1/20 0.35
HDAC8 Q9BY41 2/20 0.35
HDAC6 Q9UBN7 2/20 0.35
HDAC1 Q13547 1/20 0.35
CASP9 P55211 1/20 0.34
KMT2A Q03164 3/20 0.34
ALDH1A1 P00352 1/20 0.34
CYP2D6 P10635 1/20 0.34
MAPT P10636 1/20 0.34
MEN1 O00255 1/20 0.34
HPGD P15428 1/20 0.34
TXNRD1 Q16881 1/20 0.33
SCN9A Q15858 1/20 0.33
LMNA P02545 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
SCHEMBL6137742 1.00 VCAM1 (0.36) VCAM1CASP3CASP7NPBWR1MCHR1
SCHEMBL2768514 1.00 VCAM1 (0.36) VCAM1CASP3CASP7NPBWR1MCHR1
SCHEMBL6139039 0.90 CASP3 (0.35) VCAM1CASP3CASP7NPBWR1MCHR1
SCHEMBL2768975 0.90 CASP3 (0.35) VCAM1CASP3CASP7NPBWR1MCHR1
SCHEMBL2769590 0.90 CASP3 (0.35) VCAM1CASP3CASP7NPBWR1MCHR1
SCHEMBL6138091 0.84 HDAC8 (0.37) CASP3CASP7HDAC8HDAC6HDAC1
SCHEMBL2767458 0.84 HDAC8 (0.37) CASP3CASP7HDAC8HDAC6HDAC1
SCHEMBL6564147 0.84 CASP3 (0.45) CASP3CASP7CASP9KMT2AALDH1A1
SCHEMBL2769019 0.84 HDAC8 (0.37) CASP3CASP7HDAC8HDAC6HDAC1
SCHEMBL2768886 0.76 ALDH1A1 (0.41) KMT2AALDH1A1MAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1272175-B1 N,N'-DIARYL GUANIDINES AS IL-8 RECEPTOR ANTAGONISTS GLAXOSMITHKLINE LLC (US) 2010-04-21 EP disclosed
EP-1272175-A4 IL-8 RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2005-08-31 EP disclosed
EP-1261329-A4 IL-8 RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2005-08-17 EP disclosed
US-6680317-B2 N-(PHENYL)-N*-(2-HYDROXY-3-AMINOSULFONYLPHENYL)GUANIDINE DERIVATIVES; CHEMOKINE INHIBITORS; RESPIRATORY, CARDIOVASCULAR, RHEUMATIC, BRAIN, AND NERVOUS SYSTEM DISORDERS SMITHKLINE BEECHAM CORPORATION 2004-01-20 US disclosed
US-20030216375-A1 Il-8 receptor anatagonists GLAXOSMITHKLINE LLC 2003-11-20 US disclosed
US-20030050298-A1 Il-8 receptor antagonists SMITHKLINE BEECHAM CORPORATION 2003-03-13 US disclosed
EP-1272175-A2 IL-8 RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2003-01-08 EP disclosed
EP-1261329-A2 IL-8 RECEPTOR ANTAGONISTS SmithKline Beecham Corporation (US) 2002-12-04 EP disclosed
WO-2001072960-A2 IL-8 RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2001-10-04 WO disclosed
WO-2001068033-A2 IL-8 RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2001-09-20 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 (2 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-20030216375-A1 Il-8 receptor anatagonists CXCL8, CCR8, IL1R1 VCAM1 153/4885CASP3 2136/4885CASP7 722/4885
US-20030050298-A1 Il-8 receptor antagonists CXCL8, CCR8, IL1RN VCAM1 155/4885CASP3 2651/4885CASP7 1099/4885

“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.