SCHEMBL3098587

SCHEMBL3098587

O=[N+]([O-])c1cc(S(=O)(=O)NC2CCCC2)ccc1Cl

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 6/20 0.61
SMN1; SMN2 Q16637 2/20 0.60
MAPK1 P28482 1/20 0.60
TP53 P04637 1/20 0.59
PKM P14618 1/20 0.59
ALOX15 P16050 1/20 0.59
MEN1 O00255 1/20 0.57
KMT2A Q03164 1/20 0.57
KDM4E B2RXH2 1/20 0.57
RECQL P46063 1/20 0.57
LMNA P02545 2/20 0.56
ALDH1A1 P00352 2/20 0.54
NPBWR1 P48145 1/20 0.53
MCHR1 Q99705 1/20 0.53
HTT P42858 1/20 0.53
WNK1 Q9H4A3 2/20 0.52
PDE4A P27815 1/20 0.50
PDE4B Q07343 1/20 0.50
PDE4C Q08493 1/20 0.50
PDE4D Q08499 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
SCHEMBL10389384 0.99 TP53 (0.61) VCAM1SMN1; SMN2MAPK1TP53PKM
SCHEMBL3036711 0.97 VCAM1 (0.61) VCAM1SMN1; SMN2MAPK1TP53PKM
SCHEMBL12549754 0.85 ALDH1A1 (0.56) VCAM1SMN1; SMN2MAPK1LMNAALDH1A1
SCHEMBL9796179 0.82 ALDH1A1 (0.68) SMN1; SMN2MAPK1MEN1KMT2AKDM4E
SCHEMBL516882 0.82 VCAM1 (0.53) VCAM1SMN1; SMN2MAPK1TP53PKM
SCHEMBL516883 0.82 VCAM1 (0.53) VCAM1SMN1; SMN2MAPK1TP53PKM
SCHEMBL3093045 0.81 WNK1 (0.56) SMN1; SMN2MAPK1TP53PKMALOX15
SCHEMBL12550128 0.81 VCAM1 (0.52) VCAM1SMN1; SMN2MAPK1TP53PKM
SCHEMBL11759653 0.81 TP53 (0.70) SMN1; SMN2MAPK1TP53PKMALOX15
SCHEMBL6565974 0.80 KMT2A (0.56) SMN1; SMN2MAPK1TP53PKMALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 US disclosed
EP-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 EP disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 US disclosed
US-20120196897-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-02 US disclosed
CN-102341395-A 3H-imidazo [4,5-c ] pyridine-6-carboxamides as anti-inflammatory agents BOEHRINGER INGELHEIM INT 2012-02-01 CN disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 US 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-20120196897-A1 NEW COMPOUNDS MTX1, LTB4R, RDX VCAM1 1862/4885SMN1; SMN2 3747/4885MAPK1 3135/4885
US-20130303571-A1 NEW COMPOUNDS MTX1, LTB4R, RDX VCAM1 1862/4885SMN1; SMN2 3747/4885MAPK1 3135/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX VCAM1 1862/4885SMN1; SMN2 3747/4885MAPK1 3135/4885

“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.