SCHEMBL4031058

SCHEMBL4031058

CCC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)OC(CC)NS(=O)(=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.58
MEN1 O00255 2/20 0.58
CA2 P00918 3/20 0.57
MMP2 P08253 2/20 0.57
CA12 O43570 1/20 0.57
CA9 Q16790 1/20 0.57
CA1 P00915 1/20 0.56
MMP1 P03956 1/20 0.56
MMP9 P14780 1/20 0.56
MMP8 P22894 1/20 0.56
MMP13 P45452 1/20 0.56
CYP19A1 P11511 1/20 0.53
GAA P10253 1/20 0.51
HTT P42858 1/20 0.51
F2 P00734 2/20 0.50
PRSS1 P07477 2/20 0.50
PRSS2 P07478 2/20 0.50
PRSS3 P35030 2/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
ALDH1A1 P00352 2/20 0.49

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
SCHEMBL17526270 0.80 CA2 (0.66) KMT2AMEN1CA2MMP2CA12
SCHEMBL5878505 0.78 CA2 (0.67) KMT2AMEN1CA2MMP2CA12
SCHEMBL922441 0.77 KMT2A (0.77) KMT2AMEN1CA2MMP2CA1
SCHEMBL6468938 0.76 KMT2A (0.58) KMT2AMEN1CA2MMP2CA12
SCHEMBL11881609 0.75 KMT2A (0.64) KMT2AMEN1CA2MMP2CA12
SCHEMBL922350 0.75 CA2 (0.71) KMT2AMEN1CA2MMP2CA12
SCHEMBL13590904 0.75 CA2 (0.75) KMT2AMEN1CA2MMP2CA12
SCHEMBL5188248 0.75 CA2 (0.65) KMT2AMEN1CA2MMP2CA12
SCHEMBL6024959 0.75 KMT2A (0.77) KMT2AMEN1CA2MMP2CA12
Dinsed SCHEMBL1814194 0.74 KMT2A (1.00) KMT2AMEN1CA2MMP2CA1

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
EP-1244648-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS GENZYME CORP (US) 2009-04-15 EP disclosed
US-20070060591-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2007-03-15 US disclosed
US-7022717-B2 Chemokine receptor binding heterocyclic compounds ANORMED, INC. (CA) 2006-04-04 US disclosed
US-20060069129-A1 Chemokine receptor binding heterocyclic compounds BRIDGER GARY J 2006-03-30 US disclosed
US-20040102428-A1 Chemokine receptor binding heterocyclic compounds ANORMED CORPORATION (CA) 2004-05-27 US disclosed
US-6667320-B2 For therapy of infalmmation; asthma, cancer, arthritis, multiple sclerosis; prophylaxis of infection of target cells by a human immunodeficiency virus (HIV) ANORMED (CA) 2003-12-23 US disclosed
EP-1244648-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2002-10-02 EP disclosed
US-20020077339-A1 Chemokine receptor binding heterocyclic compounds ANORMED CORPORATION (CA) 2002-06-20 US disclosed
WO-2001044229-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2001-06-21 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 (4 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-20070060591-A1 Chemokine receptor binding heterocyclic compounds CCR5, ACKR3, CCR2 KMT2A 2209/4885MEN1 3670/4885CA2 4609/4885
US-20040102428-A1 Chemokine receptor binding heterocyclic compounds CCR5, ACKR3, CCR2 KMT2A 2209/4885MEN1 3670/4885CA2 4609/4885
US-20020077339-A1 Chemokine receptor binding heterocyclic compounds CCR5, ACKR3, CCR2 KMT2A 2209/4885MEN1 3670/4885CA2 4609/4885
US-20060069129-A1 Chemokine receptor binding heterocyclic compounds CCR5, ACKR3, CCR2 KMT2A 2209/4885MEN1 3670/4885CA2 4609/4885

“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.