SCHEMBL368075

SCHEMBL368075

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

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 1/20 0.39
FKBP4 Q02790 1/20 0.37
NMUR2 Q9GZQ4 5/20 0.37
NMUR1 Q9HB89 5/20 0.37
OPRM1 P35372 9/20 0.36
OPRK1 P41145 9/20 0.36
EPHA2 P29317 1/20 0.36
ITGB1 P05556 1/20 0.36
ITGA4 P13612 1/20 0.36
TSG101 Q99816 1/20 0.36
HDAC3 O15379 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC2 Q92769 1/20 0.35
HDAC10 Q969S8 1/20 0.35
HDAC11 Q96DB2 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
HDAC6 Q9UBN7 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
SCHEMBL4824283 0.91 PDF (0.43) TACR1FKBP4HDAC3HDAC1HDAC2
SCHEMBL3513112 0.88 FKBP4 (0.44) TACR1FKBP4NMUR2ITGB1ITGA4
SCHEMBL1088249 0.87 TACR1 (0.41) TACR1FKBP4ITGB1ITGA4HDAC3
SCHEMBL1078320 0.87 TACR1 (0.42) TACR1FKBP4
SCHEMBL8502170 0.86 OPRM1 (0.42) TACR1FKBP4OPRM1OPRK1EPHA2
SCHEMBL3314831 0.85 TACR1 (0.41) TACR1FKBP4
SCHEMBL3242151 0.85 OPRM1 (0.40) TACR1FKBP4OPRM1OPRK1EPHA2
SCHEMBL3926322 0.85 TACR1 (0.41) TACR1FKBP4
SCHEMBL366333 0.85 TACR1 (0.51) TACR1FKBP4ITGB1ITGA4
SCHEMBL4898024 0.84 TACR1 (0.42) TACR1FKBP4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102245635-B Modified variant BOWMAN BIRK protease inhibitors 丹尼斯科美国公司 2016-08-31 CN disclosed
US-9084734-B2 Peptide personal care compositions and methods for their use DANISCO US INC. (US) 2015-07-21 US disclosed
US-8962796-B2 Modified variant Bowman Birk protease inhibitors DANISCO US INC. (US) 2015-02-24 US disclosed
EP-2344531-B1 MODIFIED VARIANT BOWMAN BIRK PROTEASE INHIBITORS DANISCO US INC (US) 2014-12-10 EP disclosed
US-20130195781-A1 Modified Variant Bowman Birk Protease Inhibitors DANISCO US INC. (US) 2013-08-01 US disclosed
US-8394941-B2 Modified variant Bowman Birk Protease Inhibitors DANISCO US INC. (US) 2013-03-12 US disclosed
US-20120014885-A1 Personal Care Compositions and Methods for Their Use DANISCO US INC. 2012-01-19 US disclosed
US-20110256608-A1 Modified Variant Bowman Birk Protease Inhibitors DANISCO US INC. (US) 2011-10-20 US disclosed
EP-2344531-A1 MODIFIED VARIANT BOWMAN BIRK PROTEASE INHIBITORS Danisco US Inc. (US) 2011-07-20 EP disclosed
EP-1680507-B1 BACTERIAL EXPRESSION OF PROTEASE INHIBITORS AND VARIANTS THEREOF GENENCOR INT (US) 2011-06-22 EP disclosed
US-20020114734-A1 Microplate thermal shift assay apparatus for ligand development and multi-variable protein chemistry optimization Life Technologies Corporation 2002-08-22 US disclosed
US-6303322-B1 TESTING IN MULTIPLICITY OF WELLS; GENERATING THERMAL UNFOLDING OR DENATURATION CURVE; COMBINATORIAL CHEMISTRY; RECEPTOR BINDING ASSAY 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-10-16 US disclosed
US-6291192-B1 GENE EXPRESSION OF HETEROLOGOUS PROTEIN IN INCLUSION BODY OF HOST; RECOVERING BY FOLDING OR RENATURING; RANKING EFFICACIES; GENERATING THERMAL DENATURATION CURVE 3-DIMENSIONAL PHARMACEUTICALS INC. 2001-09-18 US disclosed
US-6291191-B1 MONITORING PARTICLES RESPONSE TO PREFERENTIAL POLYPEPTIDES; INCUBATE POLYPEPTIDES WITH SAMPLE, HEAT SAMPLE, MEASURE ADJUSTMENTS, DETECT MELTING POINT, COMPARE RESPONSE TO TARGET POLYPEPTIDES, MEASURE EQUILIBRIUM DISSOCIATION 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-09-18 US disclosed
US-6268158-B1 GENERATING THERMAL DENATURATION CURVE 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-07-31 US disclosed
US-6268218-B1 HEATING SAMPLES, SHINING EXCITATORY LIGHT TOWARDS SAMPLES, SENSING EMISSIONS, GENERATING THERMAL UNFOLDING DATA, GENERATING THERMAL UNFOLDING CURVES, THEN COMPARING CURVES; MULTIVARIABLE METHOD FOR OPTIMIZING SHELF LIFE OF TARGET 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-07-31 US disclosed
US-6232085-B1 GENERATING THERMAL DENATURATION CURVE 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-05-15 US disclosed
US-6214293-B1 ASSAY APPARATUS THAT INCLUDES A TEMPERATURE ADJUSTING MEANS FOR SIMULTANEOUSLY HEATING A PLURALITY OF SAMPLES AND A RECEIVING MEANS FOR RECEIVING SPECTRAL EMISSION FROM THE SAMPLES WHILE THE SAMPLES ARE BEING HEATED 3-DIMENSIONAL PHARMACEUTICALS, INC. 2001-04-10 US disclosed
US-6036920-A FOR SENSING FLUORESCENT EMISSIONS FROM A PLURALITY OF HEATED SAMPLES 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2000-03-14 US disclosed
US-6020141-A Microplate thermal shift assay for ligand development and multi-variable protein chemistry optimization 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2000-02-01 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 (2 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-20120014885-A1 Personal Care Compositions and Methods for Their Use CUTA, VEGFA, BDNF TACR1 1639/4885FKBP4 1505/4885NMUR2 4217/4885
US-20130195781-A1 Modified Variant Bowman Birk Protease Inhibitors SERPINB1, BBC3, BRAP TACR1 2881/4885FKBP4 1224/4885NMUR2 3783/4885

“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.