SCHEMBL28631

SCHEMBL28631

O=C(c1ccccc1)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.64

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 11/20 0.64
CA12 O43570 1/20 0.57
CA2 P00918 1/20 0.57
CA9 Q16790 1/20 0.57
KMT2A Q03164 3/20 0.56
ALDH1A1 P00352 1/20 0.53
CYP1A2 P05177 1/20 0.53
HPGD P15428 1/20 0.53
HSD17B10 Q99714 1/20 0.53
CRHBP P24387 1/20 0.52
CRHR2 Q13324 1/20 0.52
LMNA P02545 2/20 0.52
HTT P42858 1/20 0.52
SLC25A1 P53007 1/20 0.52
MAPT P10636 2/20 0.51
KDM4E B2RXH2 1/20 0.51
MEN1 O00255 1/20 0.50
MAPK1 P28482 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50

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
SCHEMBL12032441 0.88 BDKRB1 (0.62) BDKRB1KMT2AALDH1A1CYP1A2HPGD
SCHEMBL15821426 0.88 SLC25A1 (0.65) CA12CA2CA9KMT2AALDH1A1
SCHEMBL31305 0.86 BDKRB1 (0.72) BDKRB1KMT2AALDH1A1CYP1A2HPGD
SCHEMBL28160 0.86 LMNA (0.73) KMT2AALDH1A1CRHBPCRHR2LMNA
SCHEMBL3041146 0.83 BDKRB1 (0.70) BDKRB1KMT2AALDH1A1CYP1A2HPGD
SCHEMBL27998 0.83 LMNA (0.67) BDKRB1KMT2ACRHBPCRHR2LMNA
SCHEMBL27995 0.82 ALDH1A1 (0.74) BDKRB1KMT2AALDH1A1CYP1A2HPGD
SCHEMBL2534648 0.82 BDKRB1 (0.73) BDKRB1KMT2AALDH1A1CYP1A2HPGD
SCHEMBL5095180 0.82 BDKRB1 (0.68) BDKRB1CA2CA9KMT2AALDH1A1
SCHEMBL3279892 0.82 LMNA (0.59) CA12CA2CA9KMT2AALDH1A1

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 59 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2402310-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP claimed
EP-2399903-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2011-12-28 EP claimed
US-20100324093-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-12-23 US claimed
US-7741519-B2 Bis-aryl sulfonamides CHEMOCENTRYX, INC. (US) 2010-06-22 US claimed
US-20100093802-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNNIUM PHARMACEUTICALS, INC. (US) 2010-04-15 US claimed
US-20080261966-A1 BIS-ARYL SULFONAMIDES UNGASHE SOLOMON 2008-10-23 US claimed
US-7227035-B2 Bis-aryl sulfonamides CHEMOCENTRYX (US) 2007-06-05 US claimed
US-20070066823-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2007-03-22 US claimed
US-20060167251-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2006-07-27 US claimed
EP-1507756-A4 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2006-03-15 EP claimed
JP-2005526857-A 2005-09-08 JP claimed
EP-1507756-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2005-02-23 EP claimed
WO-2003099773-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2003-12-04 WO claimed
US-20160068479-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMECEUTICALS INC (US) 2016-03-10 US disclosed
EP-1507756-B1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2015-07-22 EP disclosed
EP-1507756-B1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2015-07-22 EP disclosed
US-20050137179-A1 Bis-aryl sulfonamides CHEMOCENTRYX, INC. 2005-06-23 US disclosed
EP-1507756-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2005-02-23 EP disclosed
WO-2005004810-A2 ARYLSULFONAMIDE DERIVATIVES MERCK & CO., INC. (US) 2005-01-20 WO disclosed
WO-2003099773-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2003-12-04 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 (7 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-20100093802-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 BDKRB1 81/4885CA12 1413/4885CA2 1521/4885
US-20050137179-A1 Bis-aryl sulfonamides CCR2, CXCR2, CCL2 BDKRB1 27/4885CA12 3615/4885CA2 4012/4885
US-20060167251-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 BDKRB1 81/4885CA12 1413/4885CA2 1521/4885
US-20160068479-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 BDKRB1 81/4885CA12 1413/4885CA2 1521/4885
US-20080261966-A1 BIS-ARYL SULFONAMIDES CCR2, CXCR2, CCL2 BDKRB1 27/4885CA12 3615/4885CA2 4012/4885
US-20070066823-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 BDKRB1 81/4885CA12 1413/4885CA2 1521/4885
US-20100324093-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 BDKRB1 81/4885CA12 1413/4885CA2 1521/4885

“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.