SCHEMBL5657816

SCHEMBL5657816

O=C1CC([N+](=O)[O-])CCc2ccccc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.44
MAOA P21397 1/20 0.44
MAOB P27338 1/20 0.44
CES1 P23141 1/20 0.40
HTR7 P34969 2/20 0.40
CYP19A1 P11511 3/20 0.39
MAPT P10636 2/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
CASP3 P42574 1/20 0.37
RAB9A P51151 1/20 0.37
SENP8 Q96LD8 1/20 0.37
SENP7 Q9BQF6 1/20 0.37
SENP6 Q9GZR1 1/20 0.37
ALDH1A1 P00352 1/20 0.36
ACHE P22303 2/20 0.35
S100A4 P26447 1/20 0.35
PDPK1 O15530 1/20 0.35
PARP1 P09874 1/20 0.35
PARP10 Q53GL7 1/20 0.35
PARP11 Q9NR21 1/20 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
SCHEMBL7567926 0.81 PLAU (0.47) MAOAMAOBCYP19A1
SCHEMBL17974767 0.81 PLAU (0.47) MAOAMAOBCYP19A1
SCHEMBL17974765 0.81 PLAU (0.47) MAOAMAOBCYP19A1
SCHEMBL2215028 0.73 CYP19A1 (0.46) CES1CYP19A1MAPTSMN1; SMN2RAB9A
SCHEMBL11554985 0.73 CYP2A6 (0.50) CYP2A6MAOAMAOBCES1HTR7
SCHEMBL7712799 0.73 CYP2A6 (0.50) CYP2A6MAOAMAOBCES1HTR7
SCHEMBL10568326 0.73 PLAU (0.60) CYP2A6MAOAMAOBCES1HTR7
SCHEMBL10568813 0.73 MAOA (0.50) CYP2A6MAOAMAOBCES1HTR7
SCHEMBL11742887 0.71 TSHR (0.41) ALDH1A1
SCHEMBL5500714 0.70 IDO1 (0.38) MAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7265146-B2 Integrin receptor inhibitors GENENTECH, INC. (US) 2007-09-04 US disclosed
US-20050187284-A1 Integrin receptor inhibitors GENENTECH, INC. (US) 2005-08-25 US disclosed
US-6933314-B2 Integrin receptor inhibitors GENENTECH, INC. (US) 2005-08-23 US disclosed
US-20040077693-A1 Integrin receptor inhibitors GENENTECH, INC. 2004-04-22 US disclosed
US-6706753-B2 2-AMINO-FLUORENE DERIVATIVES USEFUL FOR PROPHYLACTIC AND/OR THERAPEUTIC TREATMENT OF DISEASES AND CONDITIONS ASSOCIATED WITH ALPHA 4 INTERGRINS OR THEIR LIGANDS GENENTECH, INC. 2004-03-16 US disclosed
EP-1330430-A2 INTEGRIN RECEPTOR INHIBITORS GENENTECH, INC. (US) 2003-07-30 EP disclosed
US-20030100599-A1 2-amino-fluorene derivatives useful for prophylactic and/or therapeutic treatment of diseases and conditions associated with alpha 4 intergrins or their ligands GENENTECH, INC. 2003-05-29 US disclosed
US-20020035104-A1 Integrin receptor inhibitors GENENTECH, INC. 2002-03-21 US disclosed
WO-2002016313-A2 INTEGRIN RECEPTOR INHIBITORS GENENTECH, INC. (US) 2002-02-28 WO disclosed
EP-0167256-B1 NORTRIPTYLINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION, CONJUGATES THEREOF TO ANTIGENIC PROTEINS AND ENZYMES, ANTIBODIES THERETO, AND RELATED ASSAY METHODS SYNTEX (U.S.A.) INC. (US) 1991-08-21 EP disclosed
US-4814335-A Antiviral compounds BIOMEASURE, INCORPORATED (US) 1989-03-21 US disclosed
EP-0296848-A1 Biological response modifiers, their production, and their use in therapy or in prophylaxis BIOMEASURE, INC. (US) 1988-12-28 EP disclosed
EP-0167256-A1 Nortriptyline derivatives, processes for their preparation, conjugates thereof to antigenic proteins and enzymes, antibodies thereto, and related assay methods SYNTEX (U.S.A.) INC. (US) 1986-01-08 EP 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-20040077693-A1 Integrin receptor inhibitors ITGB1, ITGA1, ITGA4 CYP2A6 3315/4885MAOA 3572/4885MAOB 3249/4885
US-20020035104-A1 Integrin receptor inhibitors ITGB1, ITGA1, ITGA4 CYP2A6 3315/4885MAOA 3572/4885MAOB 3249/4885
US-20050187284-A1 Integrin receptor inhibitors ITGA4, ITGB4, ITGB1 CYP2A6 3328/4885MAOA 3554/4885MAOB 3266/4885
US-20030100599-A1 2-amino-fluorene derivatives useful for prophylactic and/or therapeutic treatment of diseases and conditions associated with alpha 4 intergrins or their ligands ITGA1, ITGA2, ITGB1 CYP2A6 3024/4885MAOA 3333/4885MAOB 3089/4885

“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.