SCHEMBL627579

SCHEMBL627579

NC(=NO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.50
MAPT P10636 3/20 0.46
GAA P10253 2/20 0.44
ITGB3 P05106 1/20 0.44
ITGAV P06756 1/20 0.44
NPSR1 Q6W5P4 3/20 0.44
LMNA P02545 1/20 0.44
POLB P06746 1/20 0.44
KMT2A Q03164 1/20 0.44
CTSL P07711 4/20 0.40
CTSB P07858 4/20 0.40
PKM P14618 1/20 0.39
TDP1 Q9NUW8 2/20 0.36
IDO1 P14902 1/20 0.36
HTR3E A5X5Y0 1/20 0.36
HTR3B O95264 1/20 0.36
PLAU P00749 1/20 0.36
HTR3A P46098 1/20 0.36
HTR3D Q70Z44 1/20 0.36
HTR3C Q8WXA8 1/20 0.36

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
SCHEMBL15229092 1.00 CES2 (0.50) CES2MAPTGAAITGB3ITGAV
SCHEMBL2106202 0.88 CES2 (0.39) CES2MAPTGAAITGB3ITGAV
SCHEMBL2106199 0.88 CES2 (0.39) CES2MAPTGAAITGB3ITGAV
SCHEMBL20944373 0.85 CES2 (0.46) CES2MAPTGAANPSR1LMNA
SCHEMBL20944376 0.85 CES2 (0.46) CES2MAPTGAANPSR1LMNA
SCHEMBL20245909 0.83 MAPT (0.50) CES2MAPTGAAITGB3ITGAV
SCHEMBL25658887 0.81 CES2 (0.48) CES2MAPTGAAITGB3ITGAV
SCHEMBL29463546 0.80 CES2 (0.56) CES2MAPTKMT2ACTSLCTSB
SCHEMBL642822 0.80 CES2 (0.56) CES2MAPTKMT2ACTSLCTSB
SCHEMBL642821 0.80 CES2 (0.56) CES2MAPTKMT2ACTSLCTSB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8486203-B2 Conversion coating and anodizing sealer with no chromium METALAST INTERNATIONAL, INC. (US) 2013-07-16 US claimed
US-20100314004-A1 CONVERSION COATING AND ANODIZING SEALER WITH NO CHROMIUM CHEMEON SURFACE TECHNOLOGY, LLC 2010-12-16 US claimed
US-8673948-B2 Chemical compounds GlaxoSmithKline, LLC (US) 2014-03-18 US disclosed
EP-2079466-B1 SUBSTITUTED INDOLE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2014-01-15 EP disclosed
WO-2013131018-A1 BIARYL INHIBITORS OF THE SODIUM CHANNEL ZALICUS PHARMACEUTICALS LTD. (US) 2013-09-06 WO disclosed
US-8486203-B2 Conversion coating and anodizing sealer with no chromium METALAST INTERNATIONAL, INC. (US) 2013-07-16 US disclosed
US-20120077854-A1 COMPOSITIONS AND METHODS FOR MODULATING RETINOL BINDING TO RETINOL BINDING PROTEIN 4 (RBP4) IRM LLC (BM) 2012-03-29 US disclosed
EP-2419412-A1 COMPOSITIONS AND METHODS FOR MODULATING RETINOL BINDING TO RETINOL BINDING PROTEIN 4 (RBP4) IRM LLC (BM) 2012-02-22 EP disclosed
US-20110301203-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC (US) 2011-12-08 US disclosed
US-8026262-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2011-09-27 US disclosed
US-20100314004-A1 CONVERSION COATING AND ANODIZING SEALER WITH NO CHROMIUM CHEMEON SURFACE TECHNOLOGY, LLC 2010-12-16 US disclosed
US-20090170907-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-07-02 US disclosed
US-20080139631-A1 3-(2-methyl-4-(trifluoromethyl)-5-cyano-indol-1-yl-methyl)-5-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole or salt thereof; hypogonadism, sarcopenia, osteoporosis, wasting diseases, cancer cachexia, frailty, prostatic hyperplasia, prostate cancer, breast cancer; selective androgen receptor modulators SMITHKLINE BEECHAM CORPORATION (US) 2008-06-12 US disclosed
EP-1888512-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-20 EP disclosed
US-7208559-B2 Ethylened polymer and molded object obtained therefrom MITSUI CHEMICALS, INC. (JP) 2007-04-24 US disclosed
WO-2006133216-A2 4-SUBSTITUTED ARYLAMINE DERIVATIVES AND THEIR USE IN PHARMACEUTICAL COMPOSITIONS SMITHKLINE BEECHAM CORPORATION (US) 2006-12-14 WO disclosed
US-20060135712-A1 Ethylened polymer and molded object obtained therefrom MITSUI CHEMICALS, INC. (JP) 2006-06-22 US disclosed
EP-0825988-A1 FUNGICIDAL CYCLIC AMIDES E.I. DU PONT DE NEMOURS AND COMPANY (US) 1998-03-04 EP disclosed
WO-1996036616-A1 FUNGICIDAL CYCLIC AMIDES E.I. DU PONT DE NEMOURS AND COMPANY (US) 1996-11-21 WO disclosed
US-4166732-A Oxadiazol-5-yl-benzoates MONSANTO COMPANY (US) 1979-09-04 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 (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-20120077854-A1 COMPOSITIONS AND METHODS FOR MODULATING RETINOL BINDING TO RETINOL BINDING PROTEIN 4 (RBP4) RBP4, RBP1, FABP4 CES2 4213/4885MAPT 3109/4885GAA 4802/4885
US-20110301203-A1 CHEMICAL COMPOUNDS AR, NR5A1, ESRRA CES2 588/4885MAPT 2977/4885GAA 4684/4885
US-20080139631-A1 3-(2-methyl-4-(trifluoromethyl)-5-cyano-indol-1-yl-methyl)-5-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole or salt thereof; hypogonadism, sarcopenia, osteoporosis, wasting diseases, cancer cachexia, frailty, prostatic hyperplasia, prostate cancer, breast cancer; selective androgen receptor modulators AR, NR5A1, NR3C2 CES2 4853/4885MAPT 3790/4885GAA 4534/4885
US-20090170907-A1 Chemical Compounds NR3C2, NR5A1, NR3C1 CES2 1302/4885MAPT 1691/4885GAA 4835/4885

“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.