SCHEMBL6582622

SCHEMBL6582622

COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(C)cccc1Cl

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 15/20 0.56
ITGA4 P13612 15/20 0.56
ITGB7 P26010 7/20 0.56
ITGA2 P17301 1/20 0.56
L3MBTL1 Q9Y468 1/20 0.47
NOS2 P35228 2/20 0.45
NOS3 P29474 1/20 0.45
NOS1 P29475 1/20 0.45
ALDH1A1 P00352 1/20 0.45
POLB P06746 1/20 0.45
MAPT P10636 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45

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
SCHEMBL7429256 1.00 ITGB1 (0.56) ITGB1ITGA4ITGB7ITGA2L3MBTL1
SCHEMBL12889768 0.94 ITGB1 (0.49) ITGB1ITGA4ITGB7ITGA2NOS2
SCHEMBL3316636 0.94 ITGB1 (0.49) ITGB1ITGA4ITGB7ITGA2NOS2
SCHEMBL6638679 0.92 L3MBTL1 (0.55) ITGB1ITGA4ITGB7ITGA2L3MBTL1
SCHEMBL6585927 0.90 ITGB1 (0.45) ITGB1ITGA4ITGB7ITGA2L3MBTL1
SCHEMBL6580118 0.88 ITGB1 (0.52) ITGB1ITGA4ITGB7L3MBTL1ALDH1A1
SCHEMBL27541119 0.87 NOS2 (0.43) ITGB1ITGA4ITGB7ITGA2NOS2
SCHEMBL27541117 0.87 NOS2 (0.43) ITGB1ITGA4ITGB7ITGA2NOS2
SCHEMBL7432342 0.86 L3MBTL1 (0.64) ITGB1ITGA4ITGB7ITGA2L3MBTL1
SCHEMBL6639882 0.85 ITGB1 (0.60) ITGB1ITGA4ITGB7ITGA2L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150209294-A1 PHARMACEUTICAL COMPOSITION AND PROCESS HOFFMANN-LA ROCHE INC. 2015-07-30 US disclosed
US-20150209294-A1 PHARMACEUTICAL COMPOSITION AND PROCESS HOFFMANN-LA ROCHE INC. 2015-07-30 US disclosed
CN-100369888-C N-alkanoylphenylalanine derivatives HOFFMANN LA ROCHE (CH) 2008-02-20 CN disclosed
US-20070184113-A1 Pharmaceutical composition and process CHATTERJI ASHISH 2007-08-09 US disclosed
US-20070184113-A1 Pharmaceutical composition and process CHATTERJI ASHISH 2007-08-09 US disclosed
WO-2007082809-A1 PHARMACEUTICAL COMPOSITION AND PROCESS F. HOFFMANN-LA ROCHE AG (CH) 2007-07-26 WO disclosed
EP-1154993-B1 THIOAMIDE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-10-06 EP disclosed
EP-1005445-B1 N-ALKANOYLPHENYLALANINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-05-26 EP disclosed
EP-1403247-A1 N-Alkanoylphenylalanine derivatives F.HOFFMANN-LA ROCHE AG (CH) 2004-03-31 EP disclosed
US-6479666-B2 ANTIINFLAMMATORY AGENTS HOFFMAN-LA ROCHE INC. 2002-11-12 US disclosed
US-20020028933-A1 Thioamide derivatives HULL KENNETH GREGORY (US) 2002-03-07 US disclosed
US-20020010338-A1 PHENYL-KETO-IMIDAZOLIDINE THIOAMIDE DERIVATIVES HULL KENNETH G (US) 2002-01-24 US disclosed
EP-1154993-A1 THIOAMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-11-21 EP disclosed
US-20010041799-A1 Diephenyl carbocyclic thioamide derivatives HULL KENNETH G (US) 2001-11-15 US disclosed
US-6288267-B1 AROMATIC CARBOXY THIOAMIDES WITH AMIDES AS DRUGS TO COUNTERACT INFLAMMATION HOFFMANN-LA ROCHE INC. 2001-09-11 US disclosed
US-6229011-B1 BINDING INHIBITORS BETWEEN VASCULAR ADHESION MOLECULE-1 AND ALPHA. BETA.INTEGRIN; USEFUL FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES SUCH AS MULTIPLE SCLEROSIS, ASTHMA, AND INFLAMMATORY BOWEL DISEASE HOFFMAN-LA ROCHE INC. 2001-05-08 US disclosed
CN-1281430-A N-alkanoylphenylalanine derivatives HOFFMANN LA ROCHE (CH) 2001-01-24 CN disclosed
WO-2000048994-A1 THIOAMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-08-24 WO disclosed
EP-1005445-A1 N-ALKANOYLPHENYLALANINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-07 EP disclosed
WO-1999010312-A1 N-ALKANOYLPHENYLALANINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 1999-03-04 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 (5 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-20020028933-A1 Thioamide derivatives VCAM1, ICAM1, LTB4R ITGB1 9/4885ITGA4 8/4885ITGB7 117/4885
US-20020010338-A1 PHENYL-KETO-IMIDAZOLIDINE THIOAMIDE DERIVATIVES VCAM1, ICAM1, KCNA4 ITGB1 34/4885ITGA4 17/4885ITGB7 181/4885
US-20070184113-A1 Pharmaceutical composition and process DDC, DNPEP, TYR ITGB1 4681/4885ITGA4 4042/4885ITGB7 2856/4885
US-20150209294-A1 PHARMACEUTICAL COMPOSITION AND PROCESS DDC, DNPEP, TYR ITGB1 4694/4885ITGA4 4028/4885ITGB7 3072/4885
US-20010041799-A1 Diephenyl carbocyclic thioamide derivatives VCAM1, ICAM1, LTB4R ITGB1 18/4885ITGA4 17/4885ITGB7 168/4885

“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.