SCHEMBL3310850

SCHEMBL3310850

NCc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KCNA5 P22460 1/20 0.54
CXCR3 P49682 11/20 0.52
PTPN1 P18031 2/20 0.51
KMT2A Q03164 2/20 0.48
MEN1 O00255 1/20 0.48
HDAC3 O15379 1/20 0.46
HDAC11 Q96DB2 1/20 0.46
HDAC8 Q9BY41 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
PDE4A P27815 1/20 0.45
PDE4B Q07343 1/20 0.45
PDE4C Q08493 1/20 0.45
PDE4D Q08499 1/20 0.45
MAPK1 P28482 1/20 0.41

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
SCHEMBL2470278 0.89 KCNA5 (0.54) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL4069164 0.88 CXCR3 (0.49) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL12863383 0.86 CXCR3 (0.57) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL3308573 0.86 KCNA5 (0.51) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL2473634 0.85 KCNA5 (0.50) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL4026903 0.85 PTPN1 (0.49) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL4243043 0.84 CXCR3 (0.50) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL3312841 0.84 KCNA5 (0.48) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL4023312 0.82 KCNA5 (0.47) KCNA5CXCR3PTPN1KMT2AMEN1
SCHEMBL3314918 0.82 CYP19A1 (0.48) KCNA5CXCR3PTPN1KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105915-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2010-04-29 US disclosed
US-7629337-B2 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION (US) 2009-12-08 US disclosed
US-7183273-B2 Chemokine receptor binding heterocyclic compounds ANORMED, INC. (CA) 2007-02-27 US disclosed
US-20060264434-A1 Chemokine receptor binding heterocyclic compounds ANORMED INC. (CA) 2006-11-23 US disclosed
EP-1163238-B1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2006-05-31 EP disclosed
US-20040235823-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2004-11-25 US disclosed
US-6750348-B1 PROTECTIVE EFFECTS AGAINST INFECTION BY HIV THROUGH BINDING TO CHEMOKINE RECEPTORS, INCLUDING CXCR4 AND CCR5;N-(2-PYRIDINYLMETHYL)-N'-(2-(PHENYLUREIDO)ETHYL)-N'-(5,6,7,8-TETRAHYDRO-8-QUINOLINYL)-1,4-BENZENEDIMETHANAMINE ANORMED, INC. (CA) 2004-06-15 US disclosed
EP-1163238-A1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2001-12-19 EP disclosed
WO-2000056729-A1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2000-09-28 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 (3 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-20060264434-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR4, CXCR1 KCNA5 1834/4885CXCR3 4/4885PTPN1 1148/4885
US-20100105915-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS CXCR4, CCR5, CXCR3 KCNA5 4429/4885CXCR3 3/4885PTPN1 2908/4885
US-20040235823-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR4, CXCR1 KCNA5 1862/4885CXCR3 6/4885PTPN1 1129/4885

“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.