SCHEMBL543833

SCHEMBL543833

Nc1cnn(CC(F)(F)F)c1-c1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.41
PTGS1 P23219 2/20 0.40
CNR1 P21554 1/20 0.38
CDC7 O00311 1/20 0.36
SRC P12931 1/20 0.34
TSHR P16473 1/20 0.34
PTGIR P43119 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.33
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
CACNA1G O43497 2/20 0.33
CACNA1H O95180 2/20 0.33
CACNA1I Q9P0X4 2/20 0.33
HPGD P15428 1/20 0.33
MAPK1 P28482 1/20 0.33
NR1H2 P55055 1/20 0.33
NR1H3 Q13133 1/20 0.33
POLB P06746 1/20 0.33
GRIN1 Q05586 1/20 0.32
GRIN2B Q13224 1/20 0.32

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
SCHEMBL27216994 0.81 PTGS2 (0.41) PTGS2PTGS1CNR1CDC7PTGIR
SCHEMBL14996571 0.81 PTGS2 (0.44) PTGS2CNR1TSHRPTGIRSMN1; SMN2
SCHEMBL10207174 0.79 PTGS1 (0.41) PTGS2PTGS1TSHRPTGIRSMN1; SMN2
SCHEMBL12859302 0.78 PTGS2 (0.43) PTGS2CNR1CDC7PTGIRCACNA1G
SCHEMBL4265247 0.77 TSHR (0.54) PTGS2PTGS1TSHRSMN1; SMN2HPGD
SCHEMBL12871793 0.75 PTGS2 (0.40) PTGS2CNR1PTGIRCACNA1GCACNA1H
SCHEMBL5021099 0.70 CYP17A1 (0.38) PTGS2TSHRSMN1; SMN2
SCHEMBL31319594 0.70 CYP17A1 (0.32) CNR1SMN1; SMN2
SCHEMBL17610406 0.69 SIGMAR1 (0.39) PTGS2PTGS1PTGIR
SCHEMBL27217374 0.69 PTGIR (0.35) PTGS2PTGS1PTGIRSMN1; SMN2NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-8110568-B2 Inhibitors of IAP GENENTECH, INC. (US) 2012-02-07 US disclosed
US-8110568-B2 Inhibitors of IAP GENENTECH, INC. (US) 2012-02-07 US disclosed
US-20100256115-A1 INHIBITORS OF IAP COHEN FREDERICK 2010-10-07 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
EP-1778718-A1 INHIBITORS OF IAP Genentech, Inc. (US) 2007-05-02 EP disclosed
WO-2006014361-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2006-02-09 WO disclosed
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2006-01-19 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-20070299052-A1 Inhibitors of IAP XIAP, BIRC5, BIRC3 PTGS2 4287/4885PTGS1 3270/4885CNR1 4526/4885
US-20120202750-A1 INHIBITORS OF IAP XIAP, BIRC5, BIRC3 PTGS2 4287/4885PTGS1 3270/4885CNR1 4526/4885
US-20100256115-A1 INHIBITORS OF IAP XIAP, BIRC5, BIRC3 PTGS2 4287/4885PTGS1 3270/4885CNR1 4526/4885
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies BIRC5, BIRC2, XIAP PTGS2 3256/4885PTGS1 2754/4885CNR1 3826/4885

“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.