SCHEMBL5833504

SCHEMBL5833504

C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)CCC1=O

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 5/20 0.53
FKBP4 Q02790 1/20 0.53
XIAP P98170 3/20 0.45
ITGB1 P05556 3/20 0.44
ITGA4 P13612 3/20 0.44
CMA1 P23946 1/20 0.44
F2 P00734 2/20 0.44
PRSS1 P07477 2/20 0.44
PRSS2 P07478 2/20 0.44
PRSS3 P35030 2/20 0.44

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
SCHEMBL7048929 0.96 TACR1 (0.51) TACR1FKBP4
SCHEMBL410223 0.95 FKBP4 (0.54) TACR1FKBP4ITGB1ITGA4CMA1
SCHEMBL7076149 0.89 FKBP4 (0.56) TACR1FKBP4XIAPF2PRSS1
SCHEMBL7355900 0.89 TACR1 (0.51) TACR1FKBP4CMA1
SCHEMBL3667052 0.87 FKBP4 (0.58) TACR1FKBP4
SCHEMBL522116 0.84 TACR1 (0.44) TACR1FKBP4
SCHEMBL14027241 0.84 FKBP4 (0.65) TACR1FKBP4F2PRSS1PRSS2
SCHEMBL3277774 0.84 FKBP4 (0.57) TACR1FKBP4
SCHEMBL6058133 0.84 OPRM1 (0.56) TACR1FKBP4
SCHEMBL1295326 0.84 F2 (0.54) TACR1FKBP4XIAPF2PRSS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7056935-B2 Rotamase enzyme activity inhibitors GPI NIL HOLDINGS, INC. (US) 2006-06-06 US disclosed
US-20040058905-A1 Immunosuppressants; Alzheimer's diseases; central nervous system disorders; strokes PFIZER INC. 2004-03-25 US disclosed
US-6686357-B1 BENZIMIDAZOLO-PIPERIDINE COMPOUND PFIZER, INC. 2004-02-03 US disclosed
EP-1060178-B1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER (US) 2003-09-03 EP disclosed
US-6562964-B1 Inhibitors of rotamase enzymes in particular FKBP-12 and FKBP-52. The compounds therefore moderate neuronal regeneration and outgrowth and can be used for treating neurological disorders arising from neurodegenerative diseases or other disorders PFIZER INC 2003-05-13 US disclosed
EP-1100797-B1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER LTD (GB) 2003-02-26 EP disclosed
US-6509464-B1 1-Heteroaryl-pyrrolidine, piperidine, or homopiperidine derivates; nervous system disorder treatment; amidation PFIZER INC 2003-01-21 US disclosed
US-6495549-B1 1-HETEROARYL-PIPERIDINE DERIVATIVES; MODERATING NEURONAL DEGENERATION; PROMOTING NEURONAL REGENERATION AND OUTGROWTH; TREATOG NEUROLOGICAL DISORDERS ARISING FROM NEURODEGENERATIVE DISEASES OR OTHER DISORDERS INVOLVING NERVE DAMAGE PFIZER INC 2002-12-17 US disclosed
EP-1098894-B1 FKBP INHIBITORS PFIZER LTD (GB) 2002-10-02 EP disclosed
US-20020052410-A1 Administering to the animal suffering from neurological disorders an amide compound having an affinity for FKBP-type immunophilins GLIAMED, INC. 2002-05-02 US disclosed
US-6372736-B1 ENZYME INHIBITORS PFIZER INC 2002-04-16 US disclosed
US-20020042377-A1 Rotamase enzyme activity inhibitors GUILFORD PHARMACEUTICALS INC. 2002-04-11 US disclosed
EP-1100797-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES Pfizer Limited (GB) 2001-05-23 EP disclosed
US-6166011-A FKBP inhibitors PFIZER INC (US) 2000-12-26 US disclosed
EP-1060178-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER INC. (US) 2000-12-20 EP disclosed
WO-2000005232-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER LIMITED (GB) 2000-02-03 WO disclosed
WO-1999045006-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF ROTAMASE ENZYMES PFIZER INC. (US) 1999-09-10 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 (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-20020052410-A1 Administering to the animal suffering from neurological disorders an amide compound having an affinity for FKBP-type immunophilins FKBP14, FKBP1A, FKBP2 TACR1 496/4885FKBP4 5/4885XIAP 1078/4885
US-20020042377-A1 Rotamase enzyme activity inhibitors BDNF, FKBP1A, FKBP14 TACR1 2316/4885FKBP4 6/4885XIAP 488/4885
US-20040058905-A1 Immunosuppressants; Alzheimer's diseases; central nervous system disorders; strokes FKBP1A, FKBP4, FKBP1B TACR1 2412/4885FKBP4 2/4885XIAP 418/4885

“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.