SCHEMBL3308503

SCHEMBL3308503

O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccc(CNC2CCc3cccc(F)c3C2)cc1)Cc1ccccn1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KCNA5 P22460 1/20 0.42
DRD2 P14416 1/20 0.41
DRD3 P35462 1/20 0.41
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
HDAC3 O15379 1/20 0.40
HDAC11 Q96DB2 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
CXCR3 P49682 9/20 0.40
PTPN1 P18031 2/20 0.40
GRIN2B Q13224 1/20 0.36
LMNA P02545 1/20 0.35
PTGER2 P43116 2/20 0.35

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
SCHEMBL3319048 0.92 CXCR3 (0.39) KCNA5DRD2MAPTHPGDHDAC3
SCHEMBL3311009 0.89 KCNA5 (0.40) KCNA5DRD2MAPTHPGDHDAC3
SCHEMBL3312846 0.80 HDAC6 (0.48) KCNA5MAPTHPGDHDAC3HDAC11
SCHEMBL3314317 0.80 HDAC6 (0.46) KCNA5MAPTHPGDHDAC3HDAC11
SCHEMBL3308573 0.77 KCNA5 (0.51) KCNA5HDAC3HDAC11HDAC8HDAC6
SCHEMBL4069825 0.76 CXCR3 (0.41) KCNA5MAPTHPGDHDAC3HDAC11
SCHEMBL3314915 0.76 HDAC6 (0.42) KCNA5MAPTHPGDHDAC3HDAC11
SCHEMBL4069997 0.76 PDE4A (0.42) KCNA5MAPTHPGDHDAC3HDAC11
SCHEMBL1877403 0.76 DRD2 (0.56) DRD2DRD3HDAC8HDAC6GRIN2B
SCHEMBL29823562 0.76 DRD2 (0.56) DRD2DRD3HDAC8HDAC6GRIN2B

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 1834/4885DRD2 430/4885DRD3 342/4885
US-20100105915-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS CXCR4, CCR5, CXCR3 KCNA5 4429/4885DRD2 743/4885DRD3 630/4885
US-20040235823-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR4, CXCR1 KCNA5 1862/4885DRD2 499/4885DRD3 521/4885

“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.